2-chloro-4-(1H-pyrazol-1-ylmethyl)pyridine

• ChemBase ID: 245488
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(nccc1)Cc1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)Cn1cccn1
• InChI: InChI=1S/C9H8ClN3/c10-9-6-8(2-4-11-9)7-13-5-1-3-12-13/h1-6H,7H2
• InChIKey: VYZXRWWGVSEWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(1H-pyrazol-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-chloro-4-(pyrazol-1-ylmethyl)pyridine
• Synonyms: 2-chloro-4-(1H-pyrazol-1-ylmethyl)pyridine

Database IDs

• MDL Number: MFCD16765088
• PubChem SID: 164301398
• PubChem CID: 62471130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7319739
• LogD (pH = 7.4): 1.7321265
• Log P: 1.7321284
• Molar Refractivity: 63.2832 cm^3
• Polarizability: 19.531063 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.515

Product Information

• Purity: 95%