2-chloro-6-[5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridine

• ChemBase ID: 290806
• Molecular Formular: C9H5ClF3N3
• Molecular Mass: 247.6043096
• Monoisotopic Mass: 247.01240952
• SMILES: FC(c1ccnn1c1cccc(Cl)n1)(F)F
• Canonical SMILES: Clc1cccc(n1)n1nccc1C(F)(F)F
• InChI: InChI=1S/C9H5ClF3N3/c10-7-2-1-3-8(15-7)16-6(4-5-14-16)9(11,12)13/h1-5H
• InChIKey: OCZTUNUDTAJGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-[5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridine
• IUPAC Traditional name: 2-chloro-6-[5-(trifluoromethyl)pyrazol-1-yl]pyridine
• Synonyms: 2-Chloro-6-(5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridine

Database IDs

• CAS Number: 1150164-45-6
• PubChem SID: 180676337
• PubChem CID: 21105051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0579093
• LogD (pH = 7.4): 3.0579207
• Log P: 3.057921
• Molar Refractivity: 54.2936 cm^3
• Polarizability: 19.126354 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%