5-bromo-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridine

• ChemBase ID: 290470
• Molecular Formular: C10H7BrF3N3
• Molecular Mass: 306.0818896
• Monoisotopic Mass: 304.9775439
• SMILES: FC(c1cc(C)nn1c1ncc(Br)cc1)(F)F
• Canonical SMILES: Brc1ccc(nc1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C10H7BrF3N3/c1-6-4-8(10(12,13)14)17(16-6)9-3-2-7(11)5-15-9/h2-5H,1H3
• InChIKey: UCTOWEGQEJJLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridine
• IUPAC Traditional name: 5-bromo-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine
• Synonyms: 5-Bromo-2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridine

Database IDs

• CAS Number: 1187385-59-6
• PubChem SID: 180676001
• PubChem CID: 46739326

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.1337316
• LogD (pH = 7.4): 3.1338208
• Log P: 3.1338217
• Molar Refractivity: 60.6418 cm^3
• Polarizability: 21.919233 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 95+%