4-bromo-1-tert-butyl-1H-pyrazole

• ChemBase ID: 801149
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: n1(ncc(c1)Br)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c1)Br)(C)C
• InChI: InChI=1S/C7H11BrN2/c1-7(2,3)10-5-6(8)4-9-10/h4-5H,1-3H3
• InChIKey: KLLXOOSSATXFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-tert-butyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-tert-butylpyrazole
• Synonyms: 4-BROMO-1-TERT-BUTYL-1H-PYRAZOLE

Database IDs

• CAS Number: 70951-85-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2237976
• LogD (pH = 7.4): 2.2238178
• Log P: 2.223818
• Molar Refractivity: 56.3898 cm^3
• Polarizability: 17.26397 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%