ChemFOnt: Showing chemical card for 5-Methyl-1H-pyrazole-3-carboxylic acid (CFc000226361)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:32 UTC

Chemfont ID

CFc000226361

Molecule Identification

Common Name

5-Methyl-1H-pyrazole-3-carboxylic acid

Definition

5-Methyl-1H-pyrazole-3-carboxylic acid 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. 5-Methyl-1H-pyrazole-3-carboxylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 5-Methyl-1H-pyrazole-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Methyl-1H-pyrazole-3-carboxylate	Generator
3-Methylpyrazole-5-carboxylic acid	HMDB
5-Methylpyrazole-3-carboxylic acid	HMDB

Chemical Formula

C₅H₆N₂O₂

Average Molecular Weight

126.115

Monoisotopic Molecular Weight

126.042927441

IUPAC Name

5-methyl-1H-pyrazole-3-carboxylic acid

Traditional Name

5-methyl-1H-pyrazole-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=NN1)C(O)=O

InChI Identifier

InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)

InChI Key

WSMQKESQZFQMFW-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Pyrazole carboxylic acids and derivatives

Alternative Parents

Substituents

Pyrazole-3-carboxylic acid or derivatives
Pyrazole-5-carboxylic acid or derivatives
Heteroaromatic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:74739 )
monocarboxylic acid (CHEBI:74739 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	41.8 g/L	ALOGPS
logP	0.31	ALOGPS
logP	0.52	ChemAxon
logS	-0.48	ALOGPS
pKa (Strongest Acidic)	0.12	ChemAxon
pKa (Strongest Basic)	3.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.98 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	31.78 m³·mol⁻¹	ChemAxon
Polarizability	11.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246825

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9822

PDB ID

Not Available

ChEBI ID

74739

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Methyl-1H-pyrazole-3-carboxylic acid (CFc000226361)

MOL for CFc000226361 (5-Methyl-1H-pyrazole-3-carboxylic acid)

3D MOL for CFc000226361 (5-Methyl-1H-pyrazole-3-carboxylic acid)

3D SDF for CFc000226361 (5-Methyl-1H-pyrazole-3-carboxylic acid)

3D-SDF for CFc000226361 (5-Methyl-1H-pyrazole-3-carboxylic acid)

PDB for CFc000226361 (5-Methyl-1H-pyrazole-3-carboxylic acid)

3D PDB for CFc000226361 (5-Methyl-1H-pyrazole-3-carboxylic acid)

SMILES for CFc000226361 (5-Methyl-1H-pyrazole-3-carboxylic acid)

INCHI for CFc000226361 (5-Methyl-1H-pyrazole-3-carboxylic acid)

Structure for CFc000226361 (5-Methyl-1H-pyrazole-3-carboxylic acid)

3D Structure for CFc000226361 (5-Methyl-1H-pyrazole-3-carboxylic acid)