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

• ChemBase ID: 244702
• Molecular Formular: C17H13ClN2O2
• Molecular Mass: 312.75032
• Monoisotopic Mass: 312.06655535
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1nn(cc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H13ClN2O2/c18-14-8-6-13(7-9-14)16-15(17(21)22)11-20(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22)
• InChIKey: ZAKCTTNMDJMBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06382831
• PubChem SID: 164300612
• PubChem CID: 2474221

CALCULATED PROPERTIES

• Acid pKa: 3.373203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.298307
• LogD (pH = 7.4): 1.0085567
• Log P: 4.4202824
• Molar Refractivity: 96.3992 cm^3
• Polarizability: 33.63444 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 165°C
• Hydrophobicity(logP): 4.107

Product Information

• Purity: 95%