1-(3,4-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 115035
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n1(nc(c(c1C)C=O)C)c1cc(c(cc1)C)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H16N2O/c1-9-5-6-13(7-10(9)2)16-12(4)14(8-17)11(3)15-16/h5-8H,1-4H3
• InChIKey: JXHCHQJFYUQBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(3,4-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD02648565
• PubChem SID: 162100277
• PubChem CID: 615097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1290498
• LogD (pH = 7.4): 3.1293373
• Log P: 3.129341
• Molar Refractivity: 70.8273 cm^3
• Polarizability: 26.36663 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.609

Product Information

• Purity: 95+%