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

• ChemBase ID: 35200
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H12N2O/c1-8-3-4-10(5-9(8)2)12-11(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)
• InChIKey: BGDVYQOYEPSTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422302
• PubChem SID: 160998507
• PubChem CID: 4138568

CALCULATED PROPERTIES

• Acid pKa: 12.770833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.049807
• LogD (pH = 7.4): 3.0498483
• Log P: 3.0498507
• Molar Refractivity: 61.176 cm^3
• Polarizability: 23.5384 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false