1-(2-methylphenyl)-3-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 249585
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: n1(nc(c(c1)C=O)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C17H14N2O/c1-13-7-5-6-10-16(13)19-11-15(12-20)17(18-19)14-8-3-2-4-9-14/h2-12H,1H3
• InChIKey: ABWUJXAWKJLTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-3-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
• Synonyms: 1-(2-methylphenyl)-3-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06655925
• PubChem SID: 164305495
• PubChem CID: 4962507

CALCULATED PROPERTIES

• Log P: 4.3180637
• Molar Refractivity: 80.8091 cm^3
• Polarizability: 32.121845 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.318053
• LogD (pH = 7.4): 4.3180637

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.79

Product Information

• Purity: 95%