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

• ChemBase ID: 234960
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: n1n(cc(c1c1cc(ccc1)C)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1cccc(c1)C)c1ccccc1
• InChI: InChI=1S/C17H14N2O/c1-13-6-5-7-14(10-13)17-15(12-20)11-19(18-17)16-8-3-2-4-9-16/h2-12H,1H3
• InChIKey: KNPCIOKCAGHMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357447
• PubChem SID: 164290870
• PubChem CID: 3565594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.318053
• LogD (pH = 7.4): 4.3180637
• Log P: 4.3180637
• Molar Refractivity: 80.8091 cm^3
• Polarizability: 32.122063 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.79

Product Information

• Purity: 95%