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

C42H46BBr3N12O3 — CID 158961711

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

2-(4-bromo-1-methylpyrazol-5-yl)-1-oxidopyridin-1-ium;2-(4-bromo-1-methylpyrazol-5-yl)pyridine;2-bromopyridine;2-(2-methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158961711) has the molecular formula C42H46BBr3N12O3 and a molecular weight of 1017.43 g/mol. Its IUPAC name is 2-(4-bromo-1-methylpyrazol-5-yl)-1-oxidopyridin-1-ium;2-(4-bromo-1-methylpyrazol-5-yl)pyridine;2-bromopyridine;2-(2-methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-(4-bromo-1-methylpyrazol-5-yl)-1-oxidopyridin-1-ium;2-(4-bromo-1-methylpyrazol-5-yl)pyridine;2-bromopyridine;2-(2-methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158961711
• Molecular Formula: C42H46BBr3N12O3
• Molecular Weight: 1017.43 g/mol
• Exact Mass: 1014.15
• IUPAC Name: 2-(4-bromo-1-methylpyrazol-5-yl)-1-oxidopyridin-1-ium;2-(4-bromo-1-methylpyrazol-5-yl)pyridine;2-bromopyridine;2-(2-methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Brc1ccccn1.Cn1ncc(Br)c1-c1cccc[n+]1[O-].Cn1ncc(Br)c1-c1ccccn1.Cn1nccc1-c1ccccn1.Cn1nccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C10H17BN2O2.C9H8BrN3O.C9H8BrN3.C9H9N3.C5H4BrN/c1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-12-9(7(10)6-11-12)8-4-2-3-5-13(8)14;1-13-9(7(10)6-12-13)8-4-2-3-5-11-8;1-12-9(5-7-11-12)8-4-2-3-6-10-8;6-5-3-1-2-4-7-5/h6-7H,1-5H3;2-6H,1H3;2-6H,1H3;2-7H,1H3;1-4H
• InChIKey: HYANPKAMSNZHOG-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 155.35 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.43
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-bromo-1-methylpyrazol-5-yl)-1-oxidopyridin-1-ium;2-(4-bromo-1-methylpyrazol-5-yl)pyridine;2-bromopyridine;2-(2-methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158961711) is 2-(4-bromo-1-methylpyrazol-5-yl)-1-oxidopyridin-1-ium;2-(4-bromo-1-methylpyrazol-5-yl)pyridine;2-bromopyridine;2-(2-methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

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

The canonical SMILES for 2-(4-bromo-1-methylpyrazol-5-yl)-1-oxidopyridin-1-ium;2-(4-bromo-1-methylpyrazol-5-yl)pyridine;2-bromopyridine;2-(2-methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1ccccn1.Cn1ncc(Br)c1-c1cccc[n+]1[O-].Cn1ncc(Br)c1-c1ccccn1.Cn1nccc1-c1ccccn1.Cn1nccc1B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is HYANPKAMSNZHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O2.C9H8BrN3O.C9H8BrN3.C9H9N3.C5H4BrN/c1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-12-9(7(10)6-11-12)8-4-2-3-5-13(8)14;1-13-9(7(10)6-12-13)8-4-2-3-5-11-8;1-12-9(5-7-11-12)8-4-2-3-6-10-8;6-5-3-1-2-4-7-5/h6-7H,1-5H3;2-6H,1H3;2-6H,1H3;2-7H,1H3;1-4H.

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

2-(4-bromo-1-methylpyrazol-5-yl)-1-oxidopyridin-1-ium;2-(4-bromo-1-methylpyrazol-5-yl)pyridine;2-bromopyridine;2-(2-methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1017.43 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-1-methylpyrazol-5-yl)-1-oxidopyridin-1-ium;2-(4-bromo-1-methylpyrazol-5-yl)pyridine;2-bromopyridine;2-(2-methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158961711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).