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

• ChemBase ID: 244922
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: c1(c(nn(c1)C)Cl)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C5H5ClN2O2/c1-8-2-3(5(9)10)4(6)7-8/h2H,1H3,(H,9,10)
• InChIKey: OBOOPWDQTYAVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20645782
• PubChem SID: 164300832
• PubChem CID: 23361849

CALCULATED PROPERTIES

• Acid pKa: 3.286845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3128884
• LogD (pH = 7.4): -2.5460446
• Log P: 0.8829106
• Molar Refractivity: 48.0837 cm^3
• Polarizability: 13.39226 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.389

Product Information

• Purity: 95%