(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C35H42B3Br2F3N6O9S — CID 167640554

About (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 167640554) has the molecular formula C35H42B3Br2F3N6O9S and a molecular weight of 972.06 g/mol. Its IUPAC name is (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 167640554
• Molecular Formula: C35H42B3Br2F3N6O9S
• Molecular Weight: 972.06 g/mol
• Exact Mass: 970.13
• IUPAC Name: (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(Br)cn3ncc(C#N)c23)OC1(C)C.N#Cc1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12
• InChI: InChI=1S/C14H15BBrN3O2.C12H24B2O4.C9H3BrF3N3O3S/c1-13(2)14(3,4)21-15(20-13)11-5-10(16)8-19-12(11)9(6-17)7-18-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-6-1-7(19-20(17,18)9(11,12)13)8-5(2-14)3-15-16(8)4-6/h5,7-8H,1-4H3;1-8H3;1,3-4H
• InChIKey: PCMBYVMUFQBLSM-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 180.93 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.06
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 167640554) is (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(Br)cn3ncc(C#N)c23)OC1(C)C.N#Cc1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12.

What is the InChIKey of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is PCMBYVMUFQBLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BBrN3O2.C12H24B2O4.C9H3BrF3N3O3S/c1-13(2)14(3,4)21-15(20-13)11-5-10(16)8-19-12(11)9(6-17)7-18-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-6-1-7(19-20(17,18)9(11,12)13)8-5(2-14)3-15-16(8)4-6/h5,7-8H,1-4H3;1-8H3;1,3-4H.

What are the key properties of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 972.06 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 167640554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).