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

• ChemBase ID: 57310
• Molecular Formular: C16H11ClN2O2
• Molecular Mass: 298.72374
• Monoisotopic Mass: 298.05090528
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H11ClN2O2/c17-12-8-6-11(7-9-12)15-14(16(20)21)10-19(18-15)13-4-2-1-3-5-13/h1-10H,(H,20,21)
• InChIKey: JHLATFKKYWPLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid; 3-(4-Chloro-phenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 372107-14-7
• MDL Number: MFCD01829205
• PubChem SID: 162062073
• PubChem CID: 829984

CALCULATED PROPERTIES

• Acid pKa: 3.3610947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2248948
• LogD (pH = 7.4): 0.94032705
• Log P: 4.3537674
• Molar Refractivity: 81.2449 cm^3
• Polarizability: 32.552086 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 4.275

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%