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Showing NP-Card for Benzofenap (NP0337494)

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Record Information
Version2.0
Created at2024-09-11 11:06:19 UTC
Updated at2024-09-11 11:06:20 UTC
NP-MRD IDNP0337494
Secondary Accession NumbersNone
Natural Product Identification
Common NameBenzofenap
DescriptionBenzofenap, also known as MY 71 or yukawide, belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring. Benzofenap is a moderately basic compound (based on its pKa). Outside of the human body, Benzofenap has been detected, but not quantified in, cereals and cereal products. This could make benzofenap a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337494 (Benzofenap)


  Mrv0541 05061312352D          

 29 31  0  0  0  0            999 V2000
    3.2654   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  2  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  2  0  0  0  0
 28 21  2  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
Download

3D MOL for NP0337494 (Benzofenap)

Download
3D SDF for NP0337494 (Benzofenap)

  Mrv0541 05061312352D          

 29 31  0  0  0  0            999 V2000
    3.2654   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  2  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  2  0  0  0  0
 28 21  2  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3

> <INCHI_KEY>
JDWQITFHZOBBFE-UHFFFAOYSA-N

> <FORMULA>
C22H20Cl2N2O3

> <MOLECULAR_WEIGHT>
431.312

> <EXACT_MASS>
430.08509793

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.55856916420888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
5.390603311666667

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.649846395824948

> <JCHEM_PKA_STRONGEST_BASIC>
2.247990461977042

> <JCHEM_POLAR_SURFACE_AREA>
61.19

> <JCHEM_REFRACTIVITY>
125.43859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzofenap

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337494 (Benzofenap)
Download
PDB for NP0337494 (Benzofenap)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.095  -2.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.135   8.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.512   1.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.127  -1.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.271  -0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.486  -2.356   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.127   0.657   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.342  -1.326   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.135   3.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.199   4.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.053   0.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.951  -1.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.135   6.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.048   1.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.662   0.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.468   4.505   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.199   6.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.518   1.211   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.468   6.045   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.802   3.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.556   1.290   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       1.533   6.815   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      -3.802   6.815   0.000  0.00  0.00          Cl+0
HETATM   25  N   UNK     0      -4.572  -0.175   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -3.032  -0.175   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       1.838   2.717   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.136   4.505   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.091   1.766   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   26                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   10   16                                                       
CONECT   10    9   17                                                       
CONECT   11   18   29                                                       
CONECT   12    1    5    6                                                  
CONECT   13    2   17   20                                                  
CONECT   14    3   19   25                                                  
CONECT   15    7    8   18                                                  
CONECT   16    9   20   21                                                  
CONECT   17   10   13   23                                                  
CONECT   18   11   15   27                                                  
CONECT   19   14   21   22                                                  
CONECT   20   13   16   24                                                  
CONECT   21   16   19   28                                                  
CONECT   22   19   26   29                                                  
CONECT   23   17                                                            
CONECT   24   20                                                            
CONECT   25   14   26                                                       
CONECT   26    4   22   25                                                  
CONECT   27   18                                                            
CONECT   28   21                                                            
CONECT   29   11   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

Download
3D PDB for NP0337494 (Benzofenap)
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SMILES for NP0337494 (Benzofenap)
CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1
Download
INCHI for NP0337494 (Benzofenap)
InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3
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View in JSmol
Synonyms
ValueSource
2-[4-(2,4-Dichloro-m-toluoyl)-1,3-dimethylpyrazol-5-yloxy]-4'-methylacetophenoneHMDB
4-(2,4-Dichloro-3-methylbenzoyl)-1,3-dimethyl-5-[(4-methylbenzoyl)methoxy]-1H-pyrazoleHMDB
MY 71HMDB
YukawideHMDB
2-(4-(2,4-Dichloro-m-toluoyl)-1,3-dimethylpyrazol-5-yloxy)-4'-methylacetophenoneMeSH
Chemical FormulaC22H20Cl2N2O3
Average Mass431.3120 Da
Monoisotopic Mass430.08510 Da
IUPAC Name2-{[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethan-1-one
Traditional Namebenzofenap
CAS Registry NumberNot Available
SMILES
CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3
InChI KeyJDWQITFHZOBBFE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoyl derivatives  
Direct ParentBenzoylpyrazoles  
Alternative Parents
Substituents
  • Benzoylpyrazole
    • 

  • Aryl-phenylketone
    • 

  • Alkyl-phenylketone
    • 

  • Phenylketone
    • 

  • 1,3-dichlorobenzene
    • 

  • Aryl ketone
    • 

  • Aryl alkyl ketone
    • 

  • Chlorobenzene
    • 

  • Alkyl aryl ether
    • 

  • Halobenzene
    • 

  • Toluene
    • 

  • Aryl halide
    • 

  • Aryl chloride
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Pyrazole
    • 

  • Vinylogous amide
    • 

  • Vinylogous halide
    • 

  • Ketone
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.29ALOGPS
logP5.39ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)16.65ChemAxon
pKa (Strongest Basic)2.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.19 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity125.44 m³·mol⁻¹ChemAxon
Polarizability43.56 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0041340  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021263  
KNApSAcK IDNot Available
Chemspider ID85434  
KEGG Compound IDC18555  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound94686  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available