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

• ChemBase ID: 243021
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O/c1-14-7-9-16(10-8-14)18-17(13-21)12-20(19-18)11-15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3
• InChIKey: DXDSVGUXUANIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422379
• PubChem SID: 164298931
• PubChem CID: 2063316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.384552
• LogD (pH = 7.4): 4.384578
• Log P: 4.384578
• Molar Refractivity: 95.9634 cm^3
• Polarizability: 33.17053 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.618

Product Information

• Purity: 95%