potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate

C36H33BClF6KN6O4 — CID 159726103

About potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate

potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate (PubChem CID 159726103) has the molecular formula C36H33BClF6KN6O4 and a molecular weight of 813.05 g/mol. Its IUPAC name is potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate.

Molecular Properties

• Compound Name: potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate
• PubChem CID: 159726103
• Molecular Formula: C36H33BClF6KN6O4
• Molecular Weight: 813.05 g/mol
• Exact Mass: 812.19
• IUPAC Name: potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate
• SMILES: CC(=O)[O-].Cn1cc(-c2nc3cccc(B4OC(C)(C)C(C)(C)O4)c3cc2C(F)(F)F)cn1.Cn1cc(-c2nc3cccc(Cl)c3cc2C(F)(F)F)cn1.[K+]
• InChI: InChI=1S/C20H21BF3N3O2.C14H9ClF3N3.C2H4O2.K/c1-18(2)19(3,4)29-21(28-18)15-7-6-8-16-13(15)9-14(20(22,23)24)17(26-16)12-10-25-27(5)11-12;1-21-7-8(6-19-21)13-10(14(16,17)18)5-9-11(15)3-2-4-12(9)20-13;1-2(3)4;/h6-11H,1-5H3;2-7H,1H3;1H3,(H,3,4);/q;;;+1/p-1
• InChIKey: NAQQXHLSCRXZFJ-UHFFFAOYSA-M
• XLogP: 4.02
• TPSA: 120.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	813.05
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate?

The IUPAC name of potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate (CID 159726103) is potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate.

What is the SMILES notation for potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate?

The canonical SMILES for potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate is CC(=O)[O-].Cn1cc(-c2nc3cccc(B4OC(C)(C)C(C)(C)O4)c3cc2C(F)(F)F)cn1.Cn1cc(-c2nc3cccc(Cl)c3cc2C(F)(F)F)cn1.[K+].

What is the InChIKey of potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate?

The InChIKey is NAQQXHLSCRXZFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21BF3N3O2.C14H9ClF3N3.C2H4O2.K/c1-18(2)19(3,4)29-21(28-18)15-7-6-8-16-13(15)9-14(20(22,23)24)17(26-16)12-10-25-27(5)11-12;1-21-7-8(6-19-21)13-10(14(16,17)18)5-9-11(15)3-2-4-12(9)20-13;1-2(3)4;/h6-11H,1-5H3;2-7H,1H3;1H3,(H,3,4);/q;;;+1/p-1.

What are the key properties of potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate?

potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate has a molecular weight of 813.05 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate is sourced from PubChem (CID 159726103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).