5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C25H25BBrFN4O5 — CID 157260538

About 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 157260538) has the molecular formula C25H25BBrFN4O5 and a molecular weight of 571.21 g/mol. Its IUPAC name is 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• PubChem CID: 157260538
• Molecular Formula: C25H25BBrFN4O5
• Molecular Weight: 571.21 g/mol
• Exact Mass: 570.11
• IUPAC Name: 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• SMILES: CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.O=c1ccc(Br)cn1Cc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H17BN2O2.C12H8BrFN2O3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;13-9-1-4-12(17)15(7-9)6-8-5-10(14)2-3-11(8)16(18)19/h5-8H,1-4H3,(H,15,16);1-5,7H,6H2
• InChIKey: AXKAGGBGIWPBFR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 112.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.21
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The IUPAC name of 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 157260538) is 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

What is the SMILES notation for 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The canonical SMILES for 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.O=c1ccc(Br)cn1Cc1cc(F)ccc1[N+](=O)[O-].

What is the InChIKey of 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The InChIKey is AXKAGGBGIWPBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C12H8BrFN2O3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;13-9-1-4-12(17)15(7-9)6-8-5-10(14)2-3-11(8)16(18)19/h5-8H,1-4H3,(H,15,16);1-5,7H,6H2.

What are the key properties of 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 571.21 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[(5-fluoro-2-nitrophenyl)methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 157260538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).