2-[(4-bromo-1H-pyrazol-1-yl)methyl]pyridine

• ChemBase ID: 290578
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: Brc1cn(Cc2ncccc2)nc1
• Canonical SMILES: Brc1cnn(c1)Cc1ccccn1
• InChI: InChI=1S/C9H8BrN3/c10-8-5-12-13(6-8)7-9-3-1-2-4-11-9/h1-6H,7H2
• InChIKey: MDJPGCQKIHEAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850349-20-1
• PubChem SID: 180676109
• PubChem CID: 17999221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7012811
• LogD (pH = 7.4): 1.7573632
• Log P: 1.758131
• Molar Refractivity: 64.5177 cm^3
• Polarizability: 20.420952 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%