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

C24H28BBr2IN6O2 — CID 161150119

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

5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161150119) has the molecular formula C24H28BBr2IN6O2 and a molecular weight of 730.05 g/mol. Its IUPAC name is 5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161150119
• Molecular Formula: C24H28BBr2IN6O2
• Molecular Weight: 730.05 g/mol
• Exact Mass: 727.98
• IUPAC Name: 5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Brc1ccc(I)nc1.Cn1ccc(-c2ccc(Br)cn2)n1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1
• InChI: InChI=1S/C10H17BN2O2.C9H8BrN3.C5H3BrIN/c1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;1-13-5-4-9(12-13)8-3-2-7(10)6-11-8;6-4-1-2-5(7)8-3-4/h6-7H,1-5H3;2-6H,1H3;1-3H
• InChIKey: UOOIZZCHNOHYIK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.05
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161150119) is 5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1ccc(I)nc1.Cn1ccc(-c2ccc(Br)cn2)n1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1.

What is the InChIKey of 5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is UOOIZZCHNOHYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O2.C9H8BrN3.C5H3BrIN/c1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;1-13-5-4-9(12-13)8-3-2-7(10)6-11-8;6-4-1-2-5(7)8-3-4/h6-7H,1-5H3;2-6H,1H3;1-3H.

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

5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 730.05 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-iodopyridine;5-bromo-2-(1-methylpyrazol-3-yl)pyridine;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161150119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).