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

• ChemBase ID: 55498
• Molecular Formular: C12H14BrClN2
• Molecular Mass: 301.60996
• Monoisotopic Mass: 300.00288814
• SMILES: n1(nc(c(c1C)Br)C)Cc1ccccc1.Cl
• Canonical SMILES: Cc1nn(c(c1Br)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H13BrN2.ClH/c1-9-12(13)10(2)15(14-9)8-11-6-4-3-5-7-11;/h3-7H,8H2,1-2H3;1H
• InChIKey: BWENNMABGYEQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51108-53-3
• MDL Number: MFCD18071275
• PubChem SID: 162060261
• PubChem CID: 53433583

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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false