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

• ChemBase ID: 234364
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: n1n(cc(c1c1ccc(cc1)CC)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)CC)c1ccccc1
• InChI: InChI=1S/C18H16N2O/c1-2-14-8-10-15(11-9-14)18-16(13-21)12-20(19-18)17-6-4-3-5-7-17/h3-13H,2H2,1H3
• InChIKey: WABADUUMYKALPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02633662
• PubChem SID: 164290274
• PubChem CID: 876863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7626204
• LogD (pH = 7.4): 4.7626324
• Log P: 4.7626324
• Molar Refractivity: 85.4101 cm^3
• Polarizability: 33.967175 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.319

Product Information

• Purity: 95%