6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C44H52B3BrN4O6 — CID 158497398

About 6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158497398) has the molecular formula C44H52B3BrN4O6 and a molecular weight of 845.26 g/mol. Its IUPAC name is 6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;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-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158497398
• Molecular Formula: C44H52B3BrN4O6
• Molecular Weight: 845.26 g/mol
• Exact Mass: 844.33
• IUPAC Name: 6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc2ccnn2c1.CC#CC#CC#CC#CC#CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ccnn3c2)OC1(C)C
• InChI: InChI=1S/C13H17BN2O2.C12H24B2O4.C12H6.C7H5BrN2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-7-8-15-16(11)9-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-5-7-9-11-12-10-8-6-4-2;8-6-1-2-7-3-4-9-10(7)5-6/h5-9H,1-4H3;1-8H3;1-2H3;1-5H
• InChIKey: HJLRLLWCXQQJEU-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 89.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.26
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;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-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158497398) is 6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;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-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;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-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2ccnn2c1.CC#CC#CC#CC#CC#CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ccnn3c2)OC1(C)C.

What is the InChIKey of 6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HJLRLLWCXQQJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C12H24B2O4.C12H6.C7H5BrN2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-7-8-15-16(11)9-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-5-7-9-11-12-10-8-6-4-2;8-6-1-2-7-3-4-9-10(7)5-6/h5-9H,1-4H3;1-8H3;1-2H3;1-5H.

What are the key properties of 6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;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 845.26 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromopyrazolo[1,5-a]pyridine;dodeca-2,4,6,8,10-pentayne;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;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 158497398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).