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

• ChemBase ID: 235186
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: n1(nccc1)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)n1cccn1
• InChI: InChI=1S/C8H6ClN3/c9-8-3-2-7(6-10-8)12-5-1-4-11-12/h1-6H
• InChIKey: LPZPTQLFQBOFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196378
• PubChem SID: 164291096
• PubChem CID: 71755453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6655511
• LogD (pH = 7.4): 1.6656129
• Log P: 1.6656138
• Molar Refractivity: 48.1289 cm^3
• Polarizability: 18.429575 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.85

Product Information

• Purity: 95%