3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid

C55H40BBr2Cl2F2N13O4 — CID 161415463

About 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid

3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid (PubChem CID 161415463) has the molecular formula C55H40BBr2Cl2F2N13O4 and a molecular weight of 1226.53 g/mol. Its IUPAC name is 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid.

Molecular Properties

• Compound Name: 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid
• PubChem CID: 161415463
• Molecular Formula: C55H40BBr2Cl2F2N13O4
• Molecular Weight: 1226.53 g/mol
• Exact Mass: 1223.11
• IUPAC Name: 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid
• SMILES: Cn1cc(-c2cc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c[n+]([O-])c2)cn1.Cn1cc(-c2cc(Br)c[n+]([O-])c2)cn1.Cn1cc(-c2cncc(Br)c2)cn1.OB(O)c1cc(-c2cc(Cl)ccc2F)nc2ncccc12
• InChI: InChI=1S/C23H15ClFN5O.C14H9BClFN2O2.C9H8BrN3O.C9H8BrN3/c1-29-11-16(10-27-29)14-7-15(13-30(31)12-14)19-9-22(20-8-17(24)4-5-21(20)25)28-23-18(19)3-2-6-26-23;16-8-3-4-12(17)10(6-8)13-7-11(15(20)21)9-2-1-5-18-14(9)19-13;1-12-4-8(3-11-12)7-2-9(10)6-13(14)5-7;1-13-6-8(4-12-13)7-2-9(10)5-11-3-7/h2-13H,1H3;1-7,20-21H;2-6H,1H3;2-6H,1H3
• InChIKey: VWAJALSZZAJOFV-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 212.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.53
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid?

The IUPAC name of 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid (CID 161415463) is 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid.

What is the SMILES notation for 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid?

The canonical SMILES for 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid is Cn1cc(-c2cc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c[n+]([O-])c2)cn1.Cn1cc(-c2cc(Br)c[n+]([O-])c2)cn1.Cn1cc(-c2cncc(Br)c2)cn1.OB(O)c1cc(-c2cc(Cl)ccc2F)nc2ncccc12.

What is the InChIKey of 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid?

The InChIKey is VWAJALSZZAJOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O.C14H9BClFN2O2.C9H8BrN3O.C9H8BrN3/c1-29-11-16(10-27-29)14-7-15(13-30(31)12-14)19-9-22(20-8-17(24)4-5-21(20)25)28-23-18(19)3-2-6-26-23;16-8-3-4-12(17)10(6-8)13-7-11(15(20)21)9-2-1-5-18-14(9)19-13;1-12-4-8(3-11-12)7-2-9(10)6-13(14)5-7;1-13-6-8(4-12-13)7-2-9(10)5-11-3-7/h2-13H,1H3;1-7,20-21H;2-6H,1H3;2-6H,1H3.

What are the key properties of 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid?

3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid has a molecular weight of 1226.53 g/mol, XLogP of 10.29, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium;3-bromo-5-(1-methylpyrazol-4-yl)pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-methylpyrazol-4-yl)-1-oxidopyridin-1-ium-3-yl]-1,8-naphthyridine;[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid is sourced from PubChem (CID 161415463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).