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

• ChemBase ID: 124570
• Molecular Formular: C12H13BrN2
• Molecular Mass: 265.14902
• Monoisotopic Mass: 264.02621043
• SMILES: n1(nc(c(c1C)Br)C)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1Br)C)Cc1ccccc1
• InChI: InChI=1S/C12H13BrN2/c1-9-12(13)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
• InChIKey: ROPFJPYTHVCUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51108-53-3
• MDL Number: MFCD00839492
• PubChem SID: 162218923
• PubChem CID: 12203513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.224549
• LogD (pH = 7.4): 3.225254
• Log P: 3.225263
• Molar Refractivity: 76.938 cm^3
• Polarizability: 24.751291 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true