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

• ChemBase ID: 75551
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: n1cccn1c1ncc(cc1)Br
• Canonical SMILES: Brc1ccc(nc1)n1cccn1
• InChI: InChI=1S/C8H6BrN3/c9-7-2-3-8(10-6-7)12-5-1-4-11-12/h1-6H
• InChIKey: AAZVSSMAJOIOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1H-pyrazol-1-yl)pyridine
• IUPAC Traditional name: 5-bromo-2-(pyrazol-1-yl)pyridine
• Synonyms: 1-(5-Bromopyridin-2-yl)-1H-pyrazole; 5-Bromo-2-(1H-pyrazol-1-yl)pyridine 98%

Database IDs

• CAS Number: 433922-57-7
• MDL Number: MFCD09801024
• PubChem SID: 162040469
• PubChem CID: 22631144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2045631
• LogD (pH = 7.4): 2.2046015
• Log P: 2.204602
• Molar Refractivity: 50.1991 cm^3
• Polarizability: 18.684845 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant