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

• ChemBase ID: 290471
• Molecular Formular: C10H7ClF3N3
• Molecular Mass: 261.6308896
• Monoisotopic Mass: 261.02805958
• SMILES: FC(c1cc(C)nn1c1ncccc1Cl)(F)F
• Canonical SMILES: Cc1nn(c(c1)C(F)(F)F)c1ncccc1Cl
• InChI: InChI=1S/C10H7ClF3N3/c1-6-5-8(10(12,13)14)17(16-6)9-7(11)3-2-4-15-9/h2-5H,1H3
• InChIKey: ZOXBRSXKCLFROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150164-52-5
• PubChem SID: 180676002
• PubChem CID: 46739327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9690263
• LogD (pH = 7.4): 2.9691129
• Log P: 2.9691138
• Molar Refractivity: 57.8238 cm^3
• Polarizability: 20.815228 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%