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

• ChemBase ID: 124878
• Molecular Formular: C16H11ClN2O2
• Molecular Mass: 298.72374
• Monoisotopic Mass: 298.05090528
• SMILES: c1(n(nc(c1)c1ccc(cc1)Cl)c1ccccc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1nn(c(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H11ClN2O2/c17-12-8-6-11(7-9-12)14-10-15(16(20)21)19(18-14)13-4-2-1-3-5-13/h1-10H,(H,20,21)
• InChIKey: YTECAJSUOLDFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 618102-33-3
• MDL Number: MFCD05150613
• PubChem SID: 162219231
• PubChem CID: 2769615

CALCULATED PROPERTIES

• Acid pKa: 3.4349487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2181778
• LogD (pH = 7.4): 0.8795472
• Log P: 4.273769
• Molar Refractivity: 81.1224 cm^3
• Polarizability: 32.55174 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 5.155

Product Information

• Purity: 95%