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

• ChemBase ID: 12339
• Molecular Formular: C15H10F3N3
• Molecular Mass: 289.2552096
• Monoisotopic Mass: 289.082682
• SMILES: c1cc(ccn1)c1c(n[nH]c1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1n[nH]cc1c1ccncc1)(F)F
• InChI: InChI=1S/C15H10F3N3/c16-15(17,18)12-3-1-11(2-4-12)14-13(9-20-21-14)10-5-7-19-8-6-10/h1-9H,(H,20,21)
• InChIKey: SHOMSTGDXQQIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 396129-66-1
• MDL Number: MFCD00800784
• PubChem SID: 160975646
• PubChem CID: 2782733

CALCULATED PROPERTIES

• Acid pKa: 14.926653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5949938
• LogD (pH = 7.4): 3.617609
• Log P: 3.6179068
• Molar Refractivity: 73.4626 cm^3
• Polarizability: 29.034351 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230°C(dec); >230(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false