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

• ChemBase ID: 124673
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: c1(c(c(n[nH]1)C)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1Cl)C
• InChI: InChI=1S/C5H5ClN2O2/c1-2-3(6)4(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)
• InChIKey: FWSYEYQXPSSQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-5-methyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-chloro-3-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 29400-84-8
• MDL Number: MFCD16556153
• PubChem SID: 162219026
• PubChem CID: 17688981

CALCULATED PROPERTIES

• Acid pKa: 3.4069567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4990494
• LogD (pH = 7.4): -2.8127956
• Log P: 0.5904287
• Molar Refractivity: 36.2754 cm^3
• Polarizability: 13.358407 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true