2-(4-bromo-1H-pyrazol-1-yl)pyridine

• ChemBase ID: 294084
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: Brc1cn(c2ncccc2)nc1
• Canonical SMILES: Brc1cnn(c1)c1ccccn1
• InChI: InChI=1S/C8H6BrN3/c9-7-5-11-12(6-7)8-3-1-2-4-10-8/h1-6H
• InChIKey: FQTMKCJYDXTYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)pyridine
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)pyridine
• Synonyms: 2-(4-Bromo-1H-pyrazol-1-yl)pyridine

Database IDs

• CAS Number: 77556-27-5
• PubChem SID: 180679615
• PubChem CID: 11345106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2044916
• LogD (pH = 7.4): 2.2046006
• Log P: 2.204602
• Molar Refractivity: 50.1991 cm^3
• Polarizability: 18.688768 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%