4-benzoyl-1,3,5-trimethyl-1H-pyrazole

• ChemBase ID: 306593
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1(c(nn(c1C)C)C)C(=O)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1C(=O)c1ccccc1)C)C
• InChI: InChI=1S/C13H14N2O/c1-9-12(10(2)15(3)14-9)13(16)11-7-5-4-6-8-11/h4-8H,1-3H3
• InChIKey: HNWVAVCLBLTIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1,3,5-trimethyl-1H-pyrazole
• IUPAC Traditional name: 4-benzoyl-1,3,5-trimethylpyrazole
• Synonyms: phenyl(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone

Database IDs

• CAS Number: 31539-68-1
• MDL Number: MFCD00455788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1907892
• LogD (pH = 7.4): 2.191383
• Log P: 2.1913905
• Molar Refractivity: 75.2781 cm^3
• Polarizability: 24.076553 Å^3
• Polar Surface Area: 34.89 Å^2