4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridine

• ChemBase ID: 247705
• Molecular Formular: C9H6F3N3
• Molecular Mass: 213.1592496
• Monoisotopic Mass: 213.05138187
• SMILES: c1(nn(cc1)c1ccncc1)C(F)(F)F
• Canonical SMILES: FC(c1ccn(n1)c1ccncc1)(F)F
• InChI: InChI=1S/C9H6F3N3/c10-9(11,12)8-3-6-15(14-8)7-1-4-13-5-2-7/h1-6H
• InChIKey: CYFBZDVHJMESNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridine
• IUPAC Traditional name: 4-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
• Synonyms: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridine

Database IDs

• MDL Number: MFCD21668224
• PubChem SID: 164303615
• PubChem CID: 66015334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1502497
• LogD (pH = 7.4): 1.7712731
• Log P: 2.1050906
• Molar Refractivity: 47.8645 cm^3
• Polarizability: 17.661901 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.033

Product Information

• Purity: 95%