5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C36H52B3BrN6O6 — CID 159018415

About 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159018415) has the molecular formula C36H52B3BrN6O6 and a molecular weight of 777.19 g/mol. Its IUPAC name is 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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: 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159018415
• Molecular Formula: C36H52B3BrN6O6
• Molecular Weight: 777.19 g/mol
• Exact Mass: 776.34
• IUPAC Name: 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;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.Cn1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)n1.Cn1ccc(-c2ccc(Br)cn2)n1
• InChI: InChI=1S/C15H20BN3O2.C12H24B2O4.C9H8BrN3/c1-14(2)15(3,4)21-16(20-14)11-6-7-12(17-10-11)13-8-9-19(5)18-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-13-5-4-9(12-13)8-3-2-7(10)6-11-8/h6-10H,1-5H3;1-8H3;2-6H,1H3
• InChIKey: JTJNQMGVDXBEDV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 116.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.19
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159018415) is 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;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.Cn1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)n1.Cn1ccc(-c2ccc(Br)cn2)n1.

What is the InChIKey of 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 JTJNQMGVDXBEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BN3O2.C12H24B2O4.C9H8BrN3/c1-14(2)15(3,4)21-16(20-14)11-6-7-12(17-10-11)13-8-9-19(5)18-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-13-5-4-9(12-13)8-3-2-7(10)6-11-8/h6-10H,1-5H3;1-8H3;2-6H,1H3.

What are the key properties of 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 777.19 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(1-methylpyrazol-3-yl)pyridine;2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 159018415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).