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

• ChemBase ID: 113300
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: n1n(cc(c1c1ccc(cc1)C)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C17H14N2O/c1-13-7-9-14(10-8-13)17-15(12-20)11-19(18-17)16-5-3-2-4-6-16/h2-12H,1H3
• InChIKey: PUUGVPPTLNTKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36640-52-5
• MDL Number: MFCD00744772
• PubChem SID: 162097953
• PubChem CID: 689801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.318052
• LogD (pH = 7.4): 4.3180637
• Log P: 4.3180637
• Molar Refractivity: 80.8091 cm^3
• Polarizability: 32.12091 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.68
• Hydrophobicity(logP): 4.79

Product Information

• Purity: 95%; 95+%