4-benzyl-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 308694
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1(c([nH]nc1C)C)Cc1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1Cc1ccccc1)C
• InChI: InChI=1S/C12H14N2/c1-9-12(10(2)14-13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,13,14)
• InChIKey: DYXNQVLCTOFNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-benzyl-3,5-dimethyl-2H-pyrazole
• Synonyms: 4-benzyl-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 23147-77-5
• MDL Number: MFCD00462222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6966915
• LogD (pH = 7.4): 2.7001116
• Log P: 2.7001553
• Molar Refractivity: 59.2238 cm^3
• Polarizability: 22.03661 Å^3
• Polar Surface Area: 28.68 Å^2