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

• ChemBase ID: 17136
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(cn(nc1)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1)C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)
• InChIKey: UPPPWUOZCSMDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-methylpyrazole-4-carboxylic acid
• Synonyms: 1-Methyl-4-pyrazolecarboxylic acid; 1-Methyl-1H-pyrazole-4-carboxylic acid; 1-Methyl-1H-pyrazole-4-carboxylic acid; 4-Carboxy-1-methyl-1H-pyrazole; 1-甲基-4-吡唑甲酸; 1-甲基-1H-吡唑-4-羧酸

Database IDs

• CAS Number: 16034-46-1; 5952-92-1
• MDL Number: MFCD00159641
• PubChem SID: 24885677; 160980443
• PubChem CID: 643160

CALCULATED PROPERTIES

• Acid pKa: 3.4280953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0082655
• LogD (pH = 7.4): -3.3386645
• Log P: 0.058688782
• Molar Refractivity: 42.2176 cm^3
• Polarizability: 11.333593 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C; 203-208 °C; 203-208°C
• Hydrophobicity(logP): 0.402

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - 682063

Packaging
1 g in glass bottle