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

3-Methyl-1H-pyrazole-5-carboxylic acid
Compound Structure:
Synonyms: 5-Methyl-1H-pyrazole-3-carboxylic acid;402-61-9;3-methyl-1H-pyrazole-5-carboxylic acid;696-22-0;3-Methylpyrazole-5-carboxylic acid;5-METHYLPYRAZOLE-3-CARBOXYLIC ACID;5-Methyl-2H-pyrazole-3-carboxylic acid;AS057278
Compound ID: NMPC-361
PubChem ID:

9822

Molecular Formula: C5H6N2O2
Canonical SMILES: CC1=CC(=NN1)C(=O)O
InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N
About the compound:

5-methyl-pyrazole-3-carboxylic acid falls within the pyrazole class, specifically a 1H-pyrazole featuring methyl and carboxylic acid groups at the 5th and 3rd positions, respectively. It serves as a metabolite and belongs to both the pyrazoles and monocarboxylic acid categories. Its origin can be traced back to a hydride of a 1H-pyrazole.

GHS Hazard Statements

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]

H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]


Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

126.11 g/mol

XLogP3-AA

0.5

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

3

Rotatable Bond Count

1

Exact Mass

126.042927438 g/mol

Monoisotopic Mass

126.042927438 g/mol

Topological Polar Surface Area

66Ų

Heavy Atom Count

9

Formal Charge

0

Complexity

126

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem

Source Species: Ximenia americana
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