2-chloro-5-(1H-pyrazol-1-ylmethyl)pyridine

• ChemBase ID: 58808
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: c1c(ncc(c1)Cn1nccc1)Cl
• Canonical SMILES: Clc1ccc(cn1)Cn1cccn1
• InChI: InChI=1S/C9H8ClN3/c10-9-3-2-8(6-11-9)7-13-5-1-4-12-13/h1-6H,7H2
• InChIKey: ZUVLFPKGXLUIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1H-pyrazol-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(pyrazol-1-ylmethyl)pyridine
• Synonyms: 2-Chloro-5-(1H-pyrazol-1-ylmethyl)pyridine

Database IDs

• MDL Number: MFCD04124603
• PubChem SID: 162063571
• PubChem CID: 1473523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7319878
• LogD (pH = 7.4): 1.7321266
• Log P: 1.7321284
• Molar Refractivity: 63.2832 cm^3
• Polarizability: 19.530489 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false