3-[(4-iodo-1H-pyrazol-1-yl)methyl]pyridine

• ChemBase ID: 290729
• Molecular Formular: C9H8IN3
• Molecular Mass: 285.08439
• Monoisotopic Mass: 284.97629527
• SMILES: Ic1cn(Cc2cccnc2)nc1
• Canonical SMILES: Ic1cnn(c1)Cc1cccnc1
• InChI: InChI=1S/C9H8IN3/c10-9-5-12-13(7-9)6-8-2-1-3-11-4-8/h1-5,7H,6H2
• InChIKey: CYDDDZSHUDUZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-iodo-1H-pyrazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 3-[(4-iodopyrazol-1-yl)methyl]pyridine
• Synonyms: 3-((4-Iodo-1H-pyrazol-1-yl)methyl)pyridine

Database IDs

• CAS Number: 1187386-00-0
• PubChem SID: 180676260
• PubChem CID: 46739799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6941549
• LogD (pH = 7.4): 1.8346314
• Log P: 1.836851
• Molar Refractivity: 70.7796 cm^3
• Polarizability: 22.774408 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%