5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 252773
• Molecular Formular: C12H10ClFN2O2
• Molecular Mass: 268.6714032
• Monoisotopic Mass: 268.04148347
• SMILES: c1(c(n(nc1C)Cc1ccc(F)cc1)Cl)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c(c1Cl)C(=O)O)C
• InChI: InChI=1S/C12H10ClFN2O2/c1-7-10(12(17)18)11(13)16(15-7)6-8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,17,18)
• InChIKey: KSUHOEVAAJQNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
• Synonyms: 5-chloro-1-(4-fluorobenzyl)-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691128
• PubChem SID: 164308683
• PubChem CID: 16227413

CALCULATED PROPERTIES

• Acid pKa: 3.1457093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0037868957
• LogD (pH = 7.4): -1.0865877
• Log P: 2.202988
• Molar Refractivity: 76.444 cm^3
• Polarizability: 24.320011 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.423

Product Information

• Purity: 95%