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

• ChemBase ID: 21904
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(n[nH]c(c1)C)C(=O)O
• Canonical SMILES: Cc1cc(n[nH]1)C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
• InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 696-22-0; 402-61-9
• MDL Number: MFCD00090754; MFCD00462235
• PubChem SID: 160985211; 24883360
• PubChem CID: 9822

CALCULATED PROPERTIES

• Acid pKa: 3.5321884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0109258
• LogD (pH = 7.4): -3.390565
• Log P: -0.17838621
• Molar Refractivity: 31.4706 cm^3
• Polarizability: 11.3361 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C; 236-240 °C(lit.); 239 - 241 °C; 244-247°C
• Partition Coefficient: 0.454
• Hydrophobicity(logP): 0.807

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UQ6407500
• 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%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

Sigma Aldrich - 644927

Packaging
1, 5 g in glass bottle