3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 233840
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n1(nc(c(c1C)C=O)C)Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H16N2O/c1-10-4-6-13(7-5-10)8-16-12(3)14(9-17)11(2)15-16/h4-7,9H,8H2,1-3H3
• InChIKey: PTUOOQBSBFPMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
• Synonyms: 3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD05263194
• PubChem SID: 164289750
• PubChem CID: 2113371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.681821
• LogD (pH = 7.4): 2.6824265
• Log P: 2.6824343
• Molar Refractivity: 80.9404 cm^3
• Polarizability: 25.67901 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.058

Product Information

• Purity: 95%