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

• ChemBase ID: 122162
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: n1(nc(cc1C)C)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccccc1
• InChI: InChI=1S/C12H14N2/c1-10-8-11(2)14(13-10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
• InChIKey: DDCXNXMLCDHLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216515
• PubChem CID: 603765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4537425
• LogD (pH = 7.4): 2.4564755
• Log P: 2.4565105
• Molar Refractivity: 69.3152 cm^3
• Polarizability: 22.033157 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true