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Showing NP-Card for 1-Phenyl-3 or 5-propylpyrazole (NP0333910)

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Record Information
Version2.0
Created at2024-09-09 21:13:34 UTC
Updated at2024-09-09 21:13:35 UTC
NP-MRD IDNP0333910
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Phenyl-3 or 5-propylpyrazole
DescriptionIt is used as a food additive.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333910 (1-Phenyl-3 or 5-propylpyrazole)


  Mrv1533007151515362D          

 14 15  0  0  0  0            999 V2000
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
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3D MOL for NP0333910 (1-Phenyl-3 or 5-propylpyrazole)

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3D SDF for NP0333910 (1-Phenyl-3 or 5-propylpyrazole)

  Mrv1533007151515362D          

 14 15  0  0  0  0            999 V2000
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=NN(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2/c1-2-6-11-9-10-14(13-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3

> <INCHI_KEY>
ZHVUSSKUCZSPFQ-UHFFFAOYSA-N

> <FORMULA>
C12H14N2

> <MOLECULAR_WEIGHT>
186.258

> <EXACT_MASS>
186.115698459

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.999609040488878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-3-propyl-1H-pyrazole

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.335539003333333

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8781846595032

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
58.23910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-3-propylpyrazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333910 (1-Phenyl-3 or 5-propylpyrazole)
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PDB for NP0333910 (1-Phenyl-3 or 5-propylpyrazole)
HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       3.182  -1.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.087  -0.748   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.460   0.659   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.890   3.370   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.136   4.275   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2   11                                                       
CONECT    7    4   12                                                       
CONECT    8    5   12                                                       
CONECT    9   10   11                                                       
CONECT   10    9   14                                                       
CONECT   11    6    9   13                                                  
CONECT   12    7    8   14                                                  
CONECT   13   11   14                                                       
CONECT   14   10   12   13                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0333910 (1-Phenyl-3 or 5-propylpyrazole)
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SMILES for NP0333910 (1-Phenyl-3 or 5-propylpyrazole)
CCCC1=NN(C=C1)C1=CC=CC=C1
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INCHI for NP0333910 (1-Phenyl-3 or 5-propylpyrazole)
InChI=1S/C12H14N2/c1-2-6-11-9-10-14(13-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H14N2
Average Mass186.2580 Da
Monoisotopic Mass186.11570 Da
IUPAC Name1-phenyl-3-propyl-1H-pyrazole
Traditional Name1-phenyl-3-propylpyrazole
CAS Registry NumberNot Available
SMILES
CCCC1=NN(C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H14N2/c1-2-6-11-9-10-14(13-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3
InChI KeyZHVUSSKUCZSPFQ-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 phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassPyrazoles  
Direct ParentPhenylpyrazoles  
Alternative Parents
Substituents
  • Phenylpyrazole
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP3.87ALOGPS
logP3.34ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)2.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.24 m³·mol⁻¹ChemAxon
Polarizability22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010074  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57320331  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available