4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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

C41H60B3BrN6O10S2 — CID 167585902

About 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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

4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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 167585902) has the molecular formula C41H60B3BrN6O10S2 and a molecular weight of 973.44 g/mol. Its IUPAC name is 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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: 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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: 167585902
• Molecular Formula: C41H60B3BrN6O10S2
• Molecular Weight: 973.44 g/mol
• Exact Mass: 972.33
• IUPAC Name: 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CS(=O)CCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(C#N)cnn2c1.CS(=O)CCOc1cc(Br)c2c(C#N)cnn2c1
• InChI: InChI=1S/C17H22BN3O4S.C12H24B2O4.C11H10BrN3O2S.CH4/c1-16(2)17(3,4)25-18(24-16)14-8-13(23-6-7-26(5)22)11-21-15(14)12(9-19)10-20-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-18(16)3-2-17-9-4-10(12)11-8(5-13)6-14-15(11)7-9;/h8,10-11H,6-7H2,1-5H3;1-8H3;4,6-7H,2-3H2,1H3;1H4
• InChIKey: HUJNWFZIUPRIRZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 190.16 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.44
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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 167585902) is 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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 C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CS(=O)CCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(C#N)cnn2c1.CS(=O)CCOc1cc(Br)c2c(C#N)cnn2c1.

What is the InChIKey of 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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 HUJNWFZIUPRIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O4S.C12H24B2O4.C11H10BrN3O2S.CH4/c1-16(2)17(3,4)25-18(24-16)14-8-13(23-6-7-26(5)22)11-21-15(14)12(9-19)10-20-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-18(16)3-2-17-9-4-10(12)11-8(5-13)6-14-15(11)7-9;/h8,10-11H,6-7H2,1-5H3;1-8H3;4,6-7H,2-3H2,1H3;1H4.

What are the key properties of 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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?

4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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 973.44 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;methane;6-(2-methylsulfinylethoxy)-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 167585902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).