3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 240523
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: n1n(cc(c1c1cc(c(cc1)C)C)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C18H16N2O/c1-13-8-9-15(10-14(13)2)18-16(12-21)11-20(19-18)17-6-4-3-5-7-17/h3-12H,1-2H3
• InChIKey: HYMDDEKDKOPGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05987329
• PubChem SID: 164296433
• PubChem CID: 976916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.831473
• LogD (pH = 7.4): 4.831485
• Log P: 4.8314853
• Molar Refractivity: 85.8503 cm^3
• Polarizability: 33.885593 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 5.239

Product Information

• Purity: 95%