3-bromo-4-methyl-1H-pyrazole

• ChemBase ID: 814556
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: [nH]1nc(c(c1)C)Br
• Canonical SMILES: Cc1c[nH]nc1Br
• InChI: InChI=1S/C4H5BrN2/c1-3-2-6-7-4(3)5/h2H,1H3,(H,6,7)
• InChIKey: NIKFLRLLYKEJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methyl-1H-pyrazole
• IUPAC Traditional name: 3-bromo-4-methyl-1H-pyrazole
• Synonyms: 3-bromo-4-methyl-1H-pyrazole

Database IDs

• CAS Number: 5932-20-7

CALCULATED PROPERTIES

• Acid pKa: 15.304955
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7651206
• LogD (pH = 7.4): 1.7651258
• Log P: 1.7651259
• Molar Refractivity: 33.2516 cm^3
• Polarizability: 11.9239 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%