2-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetonitrile

• ChemBase ID: 259202
• Molecular Formular: C17H12ClN3
• Molecular Mass: 293.75028
• Monoisotopic Mass: 293.07197508
• SMILES: n1n(cc(c1c1ccc(cc1)Cl)CC#N)c1ccccc1
• Canonical SMILES: N#CCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C17H12ClN3/c18-15-8-6-13(7-9-15)17-14(10-11-19)12-21(20-17)16-4-2-1-3-5-16/h1-9,12H,10H2
• InChIKey: SEISKGMLVBKBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetonitrile
• Synonyms: 2-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetonitrile

Database IDs

• MDL Number: MFCD03479940
• PubChem SID: 164315112
• PubChem CID: 2356897

CALCULATED PROPERTIES

• Acid pKa: 12.182747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.39185
• LogD (pH = 7.4): 4.3918743
• Log P: 4.391882
• Molar Refractivity: 84.2756 cm^3
• Polarizability: 33.77782 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 4.172

Product Information

• Purity: 95%