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Showing NP-Card for 4-methylpyrazole-1-carboxylic acid (NP0308822)

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Record Information
Version2.0
Created at2022-09-11 02:54:25 UTC
Updated at2022-09-11 02:54:26 UTC
NP-MRD IDNP0308822
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-methylpyrazole-1-carboxylic acid
DescriptionSCHEMBL4666368 belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. 4-methylpyrazole-1-carboxylic acid is found in Tedania anhelans. Based on a literature review very few articles have been published on SCHEMBL4666368.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0308822 (4-methylpyrazole-1-carboxylic acid)


  Mrv1652309112204542D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  2  9  2  0  0  0  0
M  END
Download

3D MOL for NP0308822 (4-methylpyrazole-1-carboxylic acid)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.4896    0.6100    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    0.0972    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -0.8067   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -0.9928   -0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -0.2565   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.1954    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    0.5390    1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -0.9325   -0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    0.4062    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753   -0.2135    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    1.0214   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    1.4583    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -1.2665   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.5651   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    1.0969    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  9  2  0
  9  5  1  0
  5  4  1  0
  4  3  2  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  3  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  9 15  1  0
  3 13  1  0
  8 14  1  0
M  END
Download

3D SDF for NP0308822 (4-methylpyrazole-1-carboxylic acid)


  Mrv1652309112204542D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  2  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0308822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CN(N=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O2/c1-4-2-6-7(3-4)5(8)9/h2-3H,1H3,(H,8,9)

> <INCHI_KEY>
QWAVQVCZEIBDLE-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O2

> <MOLECULAR_WEIGHT>
126.115

> <EXACT_MASS>
126.042927441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.77054877427021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1H-pyrazole-1-carboxylic acid

> <JCHEM_LOGP>
0.5840573866666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.272071214775731

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7982248034453344

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
30.9114

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-methylpyrazole-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0308822 (4-methylpyrazole-1-carboxylic acid)

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PDB for NP0308822 (4-methylpyrazole-1-carboxylic acid)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0308822 (4-methylpyrazole-1-carboxylic acid)
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SMILES for NP0308822 (4-methylpyrazole-1-carboxylic acid)
CC1=CN(N=C1)C(O)=O
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INCHI for NP0308822 (4-methylpyrazole-1-carboxylic acid)
InChI=1S/C5H6N2O2/c1-4-2-6-7(3-4)5(8)9/h2-3H,1H3,(H,8,9)
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H6N2O2
Average Mass126.1150 Da
Monoisotopic Mass126.04293 Da
IUPAC Name4-methyl-1H-pyrazole-1-carboxylic acid
Traditional Name4-methylpyrazole-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=CN(N=C1)C(O)=O
InChI Identifier
InChI=1S/C5H6N2O2/c1-4-2-6-7(3-4)5(8)9/h2-3H,1H3,(H,8,9)
InChI KeyQWAVQVCZEIBDLE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tedania anhelansLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassPyrazoles  
Direct ParentPyrazole carboxylic acids and derivatives  
Alternative Parents
Substituents
  • Pyrazole-1-carboxylic acid or derivatives
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP0.58ChemAxon
pKa (Strongest Acidic)1.27ChemAxon
pKa (Strongest Basic)-0.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.91 m³·mol⁻¹ChemAxon
Polarizability11.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10610240  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21865837  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]