4-(5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzonitrile

• ChemBase ID: 241410
• Molecular Formular: C16H11N3O
• Molecular Mass: 261.27804
• Monoisotopic Mass: 261.09021199
• SMILES: N1=C(CC(=O)N1c1ccc(C#N)cc1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)N1N=C(CC1=O)c1ccccc1
• InChI: InChI=1S/C16H11N3O/c17-11-12-6-8-14(9-7-12)19-16(20)10-15(18-19)13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: KIDROXHDSAMXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzonitrile
• Synonyms: 4-(5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD13638280
• PubChem SID: 164297320
• PubChem CID: 14231303

CALCULATED PROPERTIES

• Acid pKa: 13.585303
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8074102
• LogD (pH = 7.4): 2.80741
• Log P: 2.8074102
• Molar Refractivity: 75.4801 cm^3
• Polarizability: 28.44924 Å^3
• Polar Surface Area: 56.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.237

Product Information

• Purity: 95%