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

• ChemBase ID: 243027
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc(c(cc1)C)C)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O/c1-14-8-9-17(10-15(14)2)19-18(13-22)12-21(20-19)11-16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3
• InChIKey: AJCJKOJVNWOCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373494
• PubChem SID: 164298937
• PubChem CID: 2535163

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: 34.93606 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 5.067

Product Information

• Purity: 95%