3-(2,5-dimethylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 307183
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(c(c[nH]n1)C=O)c1c(ccc(c1)C)C
• Canonical SMILES: O=Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C12H12N2O/c1-8-3-4-9(2)11(5-8)12-10(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)
• InChIKey: VAZHRVTXGPCPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2,5-dimethylphenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(2,5-dimethylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 720696-71-9
• MDL Number: MFCD04967061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0498078
• LogD (pH = 7.4): 3.0496817
• Log P: 3.0498507
• Molar Refractivity: 61.176 cm^3
• Polarizability: 23.539223 Å^3
• Polar Surface Area: 45.75 Å^2