3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 246723
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: c1(c(nn(c1)Cc1ccc(cc1)C)c1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H18N2O/c1-14-3-7-16(8-4-14)11-21-12-18(13-22)19(20-21)17-9-5-15(2)6-10-17/h3-10,12-13H,11H2,1-2H3
• InChIKey: GIUSNILTDYPHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
• Synonyms: 1-(4-methylbenzyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03422395
• PubChem SID: 164302633
• PubChem CID: 2063317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8979735
• LogD (pH = 7.4): 4.8979993
• Log P: 4.898
• Molar Refractivity: 101.0046 cm^3
• Polarizability: 34.936058 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.117

Product Information

• Purity: 95%