2,4-dimethyl-6-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 307147
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(n2nccc2)c(c(cc(c1)C)C)C=O
• Canonical SMILES: O=Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C12H12N2O/c1-9-6-10(2)11(8-15)12(7-9)14-5-3-4-13-14/h3-8H,1-2H3
• InChIKey: XUMYFVVVQGGVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-6-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 2,4-dimethyl-6-(pyrazol-1-yl)benzaldehyde
• Synonyms: 2,4-dimethyl-6-(1H-pyrazol-1-yl)benzaldehyde

Database IDs

• CAS Number: 1015845-86-9
• MDL Number: MFCD08059862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7983532
• LogD (pH = 7.4): 2.7984087
• Log P: 2.7984095
• Molar Refractivity: 61.0861 cm^3
• Polarizability: 22.840174 Å^3
• Polar Surface Area: 34.89 Å^2