5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 83160
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1(c2ccccc2C)ncc(c1C)C=O
• Canonical SMILES: O=Cc1cnn(c1C)c1ccccc1C
• InChI: InChI=1S/C12H12N2O/c1-9-5-3-4-6-12(9)14-10(2)11(8-15)7-13-14/h3-8H,1-2H3
• InChIKey: DJZJNNNRWOMSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-methyl-1-(2-methylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carbaldehyde; 5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 423768-40-5
• MDL Number: MFCD03407352
• PubChem SID: 162070279
• PubChem CID: 2779739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.484519
• LogD (pH = 7.4): 2.484549
• Log P: 2.4845493
• Molar Refractivity: 61.1946 cm^3
• Polarizability: 22.83876 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%