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

• ChemBase ID: 266936
• Molecular Formular: C9H6F3N3
• Molecular Mass: 213.1592496
• Monoisotopic Mass: 213.05138187
• SMILES: C(c1cnc(n2nccc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)n1cccn1)(F)F
• InChI: InChI=1S/C9H6F3N3/c10-9(11,12)7-2-3-8(13-6-7)15-5-1-4-14-15/h1-6H
• InChIKey: CSMJMKMKDZKFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12192636
• PubChem SID: 164322846
• PubChem CID: 43531682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3136532
• LogD (pH = 7.4): 2.3136973
• Log P: 2.3136978
• Molar Refractivity: 48.55 cm^3
• Polarizability: 17.070425 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.999

Product Information

• Purity: 95%