4-bromo-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 75823
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1cc(cn1C(C)C)Br
• Canonical SMILES: CC(n1ncc(c1)Br)C
• InChI: InChI=1S/C6H9BrN2/c1-5(2)9-4-6(7)3-8-9/h3-5H,1-2H3
• InChIKey: HYWPFIXULAMLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-isopropylpyrazole
• Synonyms: 4-Bromo-1-isopropyl-1H-pyrazole

Database IDs

• CAS Number: 313735-62-5
• MDL Number: MFCD09801021
• PubChem SID: 162040741
• PubChem CID: 22329200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9432194
• LogD (pH = 7.4): 1.9432412
• Log P: 1.9432415
• Molar Refractivity: 51.7516 cm^3
• Polarizability: 15.45851 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%