3,5-dimethyl-2-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 50214
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)C=O
• Canonical SMILES: O=Cc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C12H12N2O/c1-9-6-10(2)12(11(7-9)8-15)14-5-3-4-13-14/h3-8H,1-2H3
• InChIKey: ANDWMSARSMGVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 3,5-dimethyl-2-(pyrazol-1-yl)benzaldehyde
• Synonyms: 3,5-Dimethyl-2-(1H-pyrazol-1-yl)benzaldehyde

Database IDs

• CAS Number: 1015845-87-0
• MDL Number: MFCD08059863
• PubChem SID: 162054977
• PubChem CID: 28063746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7983534
• LogD (pH = 7.4): 2.7984087
• Log P: 2.7984095
• Molar Refractivity: 61.0861 cm^3
• Polarizability: 22.837599 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false