3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 126458
• Molecular Formular: C23H16N4O
• Molecular Mass: 364.39934
• Monoisotopic Mass: 364.13241115
• SMILES: c1ccccc1n1nc(c2ccccc2)cc1NC(=O)c1cc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
• InChIKey: BKUIZWILNWHFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: cdppb
• Synonyms: CDPPB

Database IDs

• CAS Number: 781652-57-1
• PubChem SID: 162220792
• PubChem CID: 11245456
• IUPHAR ligand ID: 1422
• Wikipedia Title: CDPPB

CALCULATED PROPERTIES

• Acid pKa: 11.021114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.12938
• LogD (pH = 7.4): 5.129313
• Log P: 5.129412
• Molar Refractivity: 109.6923 cm^3
• Polarizability: 42.8679 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false