5-chloro-3-(2-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 82044
• Molecular Formular: C16H10Cl2N2O2
• Molecular Mass: 333.1688
• Monoisotopic Mass: 332.01193293
• SMILES: n1(c2ccccc2)c(c(c(n1)c1c(cccc1)Cl)C(=O)O)Cl
• Canonical SMILES: Clc1ccccc1c1nn(c(c1C(=O)O)Cl)c1ccccc1
• InChI: InChI=1S/C16H10Cl2N2O2/c17-12-9-5-4-8-11(12)14-13(16(21)22)15(18)20(19-14)10-6-2-1-3-7-10/h1-9H,(H,21,22)
• InChIKey: KJFFPJOZJQPHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(2-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-(2-chlorophenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 5-chloro-3-(2-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD00830562
• PubChem SID: 162069163
• PubChem CID: 724056

CALCULATED PROPERTIES

• Acid pKa: 3.243721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4350727
• LogD (pH = 7.4): 1.2350694
• Log P: 4.672823
• Molar Refractivity: 86.0508 cm^3
• Polarizability: 34.493267 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true