4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline

C46H50BBrF2N12O2 — CID 167536345

About 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline

4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 167536345) has the molecular formula C46H50BBrF2N12O2 and a molecular weight of 931.70 g/mol. Its IUPAC name is 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

• Compound Name: 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
• PubChem CID: 167536345
• Molecular Formula: C46H50BBrF2N12O2
• Molecular Weight: 931.70 g/mol
• Exact Mass: 930.34
• IUPAC Name: 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline
• SMILES: Brc1cccn2nccc12.Cc1cc(-c2cccn3nccc23)c(F)c2c1NC(C)(C)c1nnc(C)n1-2.Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)c2c1NC(C)(C)c1nnc(C)n1-2
• InChI: InChI=1S/C20H19FN6.C19H26BFN4O2.C7H5BrN2/c1-11-10-14(13-6-5-9-26-15(13)7-8-22-26)16(21)18-17(11)23-20(3,4)19-25-24-12(2)27(18)19;1-10-9-12(20-26-18(5,6)19(7,8)27-20)13(21)15-14(10)22-17(3,4)16-24-23-11(2)25(15)16;8-6-2-1-5-10-7(6)3-4-9-10/h5-10,23H,1-4H3;9,22H,1-8H3;1-5H
• InChIKey: APPVENJETMHCSV-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 138.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.70
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?

The IUPAC name of 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 167536345) is 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

What is the SMILES notation for 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?

The canonical SMILES for 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline is Brc1cccn2nccc12.Cc1cc(-c2cccn3nccc23)c(F)c2c1NC(C)(C)c1nnc(C)n1-2.Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)c2c1NC(C)(C)c1nnc(C)n1-2.

What is the InChIKey of 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?

The InChIKey is APPVENJETMHCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6.C19H26BFN4O2.C7H5BrN2/c1-11-10-14(13-6-5-9-26-15(13)7-8-22-26)16(21)18-17(11)23-20(3,4)19-25-24-12(2)27(18)19;1-10-9-12(20-26-18(5,6)19(7,8)27-20)13(21)15-14(10)22-17(3,4)16-24-23-11(2)25(15)16;8-6-2-1-5-10-7(6)3-4-9-10/h5-10,23H,1-4H3;9,22H,1-8H3;1-5H.

What are the key properties of 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline?

4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 931.70 g/mol, XLogP of 9.08, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromopyrazolo[1,5-a]pyridine;9-fluoro-1,4,4,6-tetramethyl-8-pyrazolo[1,5-a]pyridin-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-fluoro-1,4,4,6-tetramethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 167536345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).