1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 286583
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(c(nn(c1)Cc1cc(Cl)ccc1)C)C(=O)O
• Canonical SMILES: Clc1cccc(c1)Cn1nc(c(c1)C(=O)O)C
• InChI: InChI=1S/C12H11ClN2O2/c1-8-11(12(16)17)7-15(14-8)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3,(H,16,17)
• InChIKey: JYWWMOLEJGSSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
• Synonyms: 1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18556599
• PubChem SID: 180672114
• PubChem CID: 63278912

CALCULATED PROPERTIES

• Acid pKa: 3.2918975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24464688
• LogD (pH = 7.4): -0.92614824
• Log P: 2.2466211
• Molar Refractivity: 76.2265 cm^3
• Polarizability: 24.497778 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%