methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole

C48H38BBrF6N8O10 — CID 162247062

About methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole

methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole (PubChem CID 162247062) has the molecular formula C48H38BBrF6N8O10 and a molecular weight of 1091.58 g/mol. Its IUPAC name is methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole.

Molecular Properties

• Compound Name: methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
• PubChem CID: 162247062
• Molecular Formula: C48H38BBrF6N8O10
• Molecular Weight: 1091.58 g/mol
• Exact Mass: 1090.19
• IUPAC Name: methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
• SMILES: CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.COC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc([N+](=O)[O-])c1.COC(=O)c1cc(Br)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H13F3N4O4.C19H19BF3N3O2.C8H6BrNO4/c1-32-20(29)15-7-14(8-16(9-15)28(30)31)12-5-6-13-11-25-27(17(13)10-12)19-4-2-3-18(26-19)21(22,23)24;1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-11H,1H3;5-11H,1-4H3;2-4H,1H3
• InChIKey: ZXMCNICBAGUSDO-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 218.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.58
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?

The IUPAC name of methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole (CID 162247062) is methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole.

What is the SMILES notation for methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?

The canonical SMILES for methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole is CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.COC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc([N+](=O)[O-])c1.COC(=O)c1cc(Br)cc([N+](=O)[O-])c1.

What is the InChIKey of methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?

The InChIKey is ZXMCNICBAGUSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O4.C19H19BF3N3O2.C8H6BrNO4/c1-32-20(29)15-7-14(8-16(9-15)28(30)31)12-5-6-13-11-25-27(17(13)10-12)19-4-2-3-18(26-19)21(22,23)24;1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-11H,1H3;5-11H,1-4H3;2-4H,1H3.

What are the key properties of methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole?

methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole has a molecular weight of 1091.58 g/mol, XLogP of 10.68, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-bromo-5-nitrobenzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole is sourced from PubChem (CID 162247062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).