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

• ChemBase ID: 293358
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: ClCc1cnc(n2nccc2)cc1
• Canonical SMILES: ClCc1ccc(nc1)n1cccn1
• InChI: InChI=1S/C9H8ClN3/c10-6-8-2-3-9(11-7-8)13-5-1-4-12-13/h1-5,7H,6H2
• InChIKey: QVDLCABKNWXXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(1H-pyrazol-1-yl)pyridine
• IUPAC Traditional name: 5-(chloromethyl)-2-(pyrazol-1-yl)pyridine
• Synonyms: 5-(Chloromethyl)-2-(1H-pyrazol-1-yl)pyridine

Database IDs

• CAS Number: 748796-39-6
• PubChem SID: 180678889
• PubChem CID: 16655946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0230021
• LogD (pH = 7.4): 2.0230904
• Log P: 2.0230916
• Molar Refractivity: 52.4432 cm^3
• Polarizability: 19.506165 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%