4-bromo-1-cyclopropyl-1H-pyrazole

• ChemBase ID: 292415
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: Brc1cn(nc1)C1CC1
• Canonical SMILES: Brc1cnn(c1)C1CC1
• InChI: InChI=1S/C6H7BrN2/c7-5-3-8-9(4-5)6-1-2-6/h3-4,6H,1-2H2
• InChIKey: PCWRBBLXAOCSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-cyclopropyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-cyclopropylpyrazole
• Synonyms: 4-Bromo-1-cyclopropyl-1H-pyrazole

Database IDs

• CAS Number: 1151802-23-1
• PubChem SID: 180677946
• PubChem CID: 52142099

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6354011
• LogD (pH = 7.4): 1.6354227
• Log P: 1.6354231
• Molar Refractivity: 49.7954 cm^3
• Polarizability: 14.77086 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%