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

• ChemBase ID: 234411
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: n1c(c(cn1c1ccccc1)C=O)c1c(C)cccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C17H14N2O/c1-13-7-5-6-10-16(13)17-14(12-20)11-19(18-17)15-8-3-2-4-9-15/h2-12H,1H3
• InChIKey: PCSFJJSFVBYKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356466
• PubChem SID: 164290321
• PubChem CID: 2497442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3180523
• LogD (pH = 7.4): 4.3180637
• Log P: 4.3180637
• Molar Refractivity: 80.8091 cm^3
• Polarizability: 32.121975 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.49

Product Information

• Purity: 95%