1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C44H42BBrN6O4 — CID 159725189

About 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 159725189) has the molecular formula C44H42BBrN6O4 and a molecular weight of 809.57 g/mol. Its IUPAC name is 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• PubChem CID: 159725189
• Molecular Formula: C44H42BBrN6O4
• Molecular Weight: 809.57 g/mol
• Exact Mass: 808.25
• IUPAC Name: 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)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(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1.O=c1ccc(Br)cn1Cc1ccccc1
• InChI: InChI=1S/C19H15N3O.C13H17BN2O2.C12H10BrNO/c23-19-9-8-17(13-22(19)12-14-4-2-1-3-5-14)15-6-7-16-11-20-21-18(16)10-15;1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;13-11-6-7-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-11,13H,12H2,(H,20,21);5-8H,1-4H3,(H,15,16);1-7,9H,8H2
• InChIKey: NANSJHNJOUKBQW-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 119.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.57
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The IUPAC name of 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 159725189) is 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

What is the SMILES notation for 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The canonical SMILES for 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)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(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1.O=c1ccc(Br)cn1Cc1ccccc1.

What is the InChIKey of 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The InChIKey is NANSJHNJOUKBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O.C13H17BN2O2.C12H10BrNO/c23-19-9-8-17(13-22(19)12-14-4-2-1-3-5-14)15-6-7-16-11-20-21-18(16)10-15;1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;13-11-6-7-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-11,13H,12H2,(H,20,21);5-8H,1-4H3,(H,15,16);1-7,9H,8H2.

What are the key properties of 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 809.57 g/mol, XLogP of 7.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 159725189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).