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

• ChemBase ID: 273372
• Molecular Formular: C9H5ClF3N3
• Molecular Mass: 247.6043096
• Monoisotopic Mass: 247.01240952
• SMILES: c1(n2nccc2)ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Clc1cc(cnc1n1cccn1)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3N3/c10-7-4-6(9(11,12)13)5-14-8(7)16-3-1-2-15-16/h1-5H
• InChIKey: XNEXBWDTYFOAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(1H-pyrazol-1-yl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-(pyrazol-1-yl)-5-(trifluoromethyl)pyridine
• Synonyms: 3-chloro-2-(1H-pyrazol-1-yl)-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD00215317
• PubChem SID: 164329282
• PubChem CID: 1478737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9177065
• LogD (pH = 7.4): 2.917742
• Log P: 2.9177425
• Molar Refractivity: 53.3548 cm^3
• Polarizability: 19.095915 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.786

Product Information

• Purity: 95%