4-bromo-6-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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

C42H58B3BrN8O10S2 — CID 167597097

About 4-bromo-6-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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 167597097) has the molecular formula C42H58B3BrN8O10S2 and a molecular weight of 1011.45 g/mol. Its IUPAC name is 4-bromo-6-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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: 167597097
• Molecular Formula: C42H58B3BrN8O10S2
• Molecular Weight: 1011.45 g/mol
• Exact Mass: 1010.32
• IUPAC Name: 4-bromo-6-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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.[H]N=S1(=O)CC(COc2cc(B3OC(C)(C)C(C)(C)O3)c3c(C#N)cnn3c2)C1.[H]N=S1(=O)CC(COc2cc(Br)c3c(C#N)cnn3c2)C1
• InChI: InChI=1S/C18H23BN4O4S.C12H24B2O4.C12H11BrN4O2S/c1-17(2)18(3,4)27-19(26-17)15-5-14(25-9-12-10-28(21,24)11-12)8-23-16(15)13(6-20)7-22-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-11-1-10(19-5-8-6-20(15,18)7-8)4-17-12(11)9(2-14)3-16-17/h5,7-8,12,21H,9-11H2,1-4H3;1-8H3;1,3-4,8,15H,5-7H2
• InChIKey: JFIFARJQVSXEQG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 237.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.45
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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 167597097) is 4-bromo-6-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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.[H]N=S1(=O)CC(COc2cc(B3OC(C)(C)C(C)(C)O3)c3c(C#N)cnn3c2)C1.[H]N=S1(=O)CC(COc2cc(Br)c3c(C#N)cnn3c2)C1.

What is the InChIKey of 4-bromo-6-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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 JFIFARJQVSXEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN4O4S.C12H24B2O4.C12H11BrN4O2S/c1-17(2)18(3,4)27-19(26-17)15-5-14(25-9-12-10-28(21,24)11-12)8-23-16(15)13(6-20)7-22-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-11-1-10(19-5-8-6-20(15,18)7-8)4-17-12(11)9(2-14)3-16-17/h5,7-8,12,21H,9-11H2,1-4H3;1-8H3;1,3-4,8,15H,5-7H2.

What are the key properties of 4-bromo-6-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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 1011.45 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-[(1-imino-1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;6-[(1-imino-1-oxothietan-3-yl)methoxy]-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 167597097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).