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

• ChemBase ID: 61561
• Molecular Formular: C9H6F3N3
• Molecular Mass: 213.1592496
• Monoisotopic Mass: 213.05138187
• SMILES: C(c1ncc(c2[nH]ncc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cn1)c1ccn[nH]1)(F)F
• InChI: InChI=1S/C9H6F3N3/c10-9(11,12)8-2-1-6(5-13-8)7-3-4-14-15-7/h1-5H,(H,14,15)
• InChIKey: KJRKHVPNKQRJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11226773
• PubChem SID: 162027302
• PubChem CID: 45598119

CALCULATED PROPERTIES

• Acid pKa: 13.359718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8905578
• LogD (pH = 7.4): 1.8906807
• Log P: 1.8906827
• Molar Refractivity: 48.2039 cm^3
• Polarizability: 18.267477 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false