5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 13859
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(c(n[nH]c1)C)C(=O)O
• Canonical SMILES: Cc1n[nH]cc1C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)
• InChIKey: HLYYXPDTFLUERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrazole-4-carboxylic acid; 3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-2H-pyrazole-4-carboxylic acid; 3-methyl-1H-pyrazole-4-carboxylic acid
• Synonyms: 5-methyl-1H-pyrazole-4-carboxylic acid; 3-Methyl-1H-pyrazole-4-carboxylic acid; 3-Methylpyrazole-4-carboxylic acid; 3-甲基吡唑-4-羧酸

Database IDs

• CAS Number: 40704-11-8
• MDL Number: MFCD08443868; MFCD00608153
• PubChem SID: 160977166; 24883359
• PubChem CID: 557600

CALCULATED PROPERTIES

• Acid pKa: 3.3458185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2030356
• LogD (pH = 7.4): -3.377392
• Log P: -0.25259355
• Molar Refractivity: 31.5931 cm^3
• Polarizability: 11.334278 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-230 °C (dec.)(lit.)
• Partition Coefficient: 0.435
• Hydrophobicity(logP): 0.507

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

Sigma Aldrich - 644919

Packaging
1, 5 g in glass bottle