1-phenyl-3-(4-phenylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 229047
• Molecular Formular: C22H16N2O
• Molecular Mass: 324.37524
• Monoisotopic Mass: 324.12626314
• SMILES: n1n(cc(c1c1ccc(cc1)c1ccccc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H16N2O/c25-16-20-15-24(21-9-5-2-6-10-21)23-22(20)19-13-11-18(12-14-19)17-7-3-1-4-8-17/h1-16H
• InChIKey: JSKTXJPVXSIUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(4-phenylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-phenyl-3-(4-phenylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 3-Biphenyl-4-yl-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 108446-64-6
• MDL Number: MFCD02705607
• PubChem SID: 164284957
• PubChem CID: 2064126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4518566
• LogD (pH = 7.4): 5.4518676
• Log P: 5.4518676
• Molar Refractivity: 100.9041 cm^3
• Polarizability: 41.454384 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.179

Product Information

• Purity: 95%