1,5-diphenyl-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 812044
• Molecular Formular: C16H12N2O
• Molecular Mass: 248.27928
• Monoisotopic Mass: 248.09496301
• SMILES: n1(nc(cc1c1ccccc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cc(n(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H12N2O/c19-12-14-11-16(13-7-3-1-4-8-13)18(17-14)15-9-5-2-6-10-15/h1-12H
• InChIKey: KUMVINZWWAVEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diphenyl-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 1,5-diphenylpyrazole-3-carbaldehyde
• Synonyms: 1,5-DIPHENYL-1H-PYRAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 112009-28-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.013335
• LogD (pH = 7.4): 4.013336
• Log P: 4.013336
• Molar Refractivity: 75.6322 cm^3
• Polarizability: 30.353624 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%