1-[(2-chlorophenyl)methyl]-3-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 244283
• Molecular Formular: C17H13ClN2O2
• Molecular Mass: 312.75032
• Monoisotopic Mass: 312.06655535
• SMILES: c1(c(nn(c1)Cc1c(Cl)cccc1)c1ccccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1Cn1cc(c(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H13ClN2O2/c18-15-9-5-4-8-13(15)10-20-11-14(17(21)22)16(19-20)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,21,22)
• InChIKey: PPWSYOXTAUSOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06380319
• PubChem SID: 164300193
• PubChem CID: 2466728

CALCULATED PROPERTIES

• Acid pKa: 3.3732328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.298304
• LogD (pH = 7.4): 1.0085561
• Log P: 4.4202824
• Molar Refractivity: 96.3992 cm^3
• Polarizability: 33.635094 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 4.101

Product Information

• Purity: 95%