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

• ChemBase ID: 76161
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: n1c(cc(n1C)Cl)C(=O)O
• Canonical SMILES: Cn1nc(cc1Cl)C(=O)O
• InChI: InChI=1S/C5H5ClN2O2/c1-8-4(6)2-3(7-8)5(9)10/h2H,1H3,(H,9,10)
• InChIKey: KXFLDFBYTWSMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-methylpyrazole-3-carboxylic acid
• Synonyms: 5-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 162104359
• PubChem CID: 26370411

CALCULATED PROPERTIES

• Acid pKa: 3.1478012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5629498
• LogD (pH = 7.4): -2.690651
• Log P: 0.76359445
• Molar Refractivity: 46.6515 cm^3
• Polarizability: 13.348777 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant