3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid

C43H54BBrN16O10 — CID 167569370

About 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid

3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid (PubChem CID 167569370) has the molecular formula C43H54BBrN16O10 and a molecular weight of 1045.72 g/mol. Its IUPAC name is 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid.

Molecular Properties

• Compound Name: 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid
• PubChem CID: 167569370
• Molecular Formula: C43H54BBrN16O10
• Molecular Weight: 1045.72 g/mol
• Exact Mass: 1044.35
• IUPAC Name: 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid
• SMILES: CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(OC)cc(-c2cnn(C)n2)c1OC.COc1cc(N)c(OC)c(-c2cnn(C)n2)c1.COc1cc(N)c(OC)c(Br)c1.Cn1ncc(B(O)O)n1
• InChI: InChI=1S/C21H24N8O4.C11H14N4O2.C8H10BrNO2.C3H6BN3O2/c1-22-21(31)18-14(9-17(26-27-18)25-20(30)11-5-6-11)24-15-8-12(32-3)7-13(19(15)33-4)16-10-23-29(2)28-16;1-15-13-6-10(14-15)8-4-7(16-2)5-9(12)11(8)17-3;1-11-5-3-6(9)8(12-2)7(10)4-5;1-7-5-2-3(6-7)4(8)9/h7-11H,5-6H2,1-4H3,(H,22,31)(H2,24,25,26,30);4-6H,12H2,1-3H3;3-4H,10H2,1-2H3;2,8-9H,1H3
• InChIKey: FRWSNXCCNOTATB-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 336.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.72
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid?

The IUPAC name of 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid (CID 167569370) is 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid.

What is the SMILES notation for 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid?

The canonical SMILES for 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid is CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(OC)cc(-c2cnn(C)n2)c1OC.COc1cc(N)c(OC)c(-c2cnn(C)n2)c1.COc1cc(N)c(OC)c(Br)c1.Cn1ncc(B(O)O)n1.

What is the InChIKey of 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid?

The InChIKey is FRWSNXCCNOTATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O4.C11H14N4O2.C8H10BrNO2.C3H6BN3O2/c1-22-21(31)18-14(9-17(26-27-18)25-20(30)11-5-6-11)24-15-8-12(32-3)7-13(19(15)33-4)16-10-23-29(2)28-16;1-15-13-6-10(14-15)8-4-7(16-2)5-9(12)11(8)17-3;1-11-5-3-6(9)8(12-2)7(10)4-5;1-7-5-2-3(6-7)4(8)9/h7-11H,5-6H2,1-4H3,(H,22,31)(H2,24,25,26,30);4-6H,12H2,1-3H3;3-4H,10H2,1-2H3;2,8-9H,1H3.

What are the key properties of 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid?

3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid has a molecular weight of 1045.72 g/mol, XLogP of 2.37, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2,5-dimethoxyaniline;6-(cyclopropanecarbonylamino)-4-[2,5-dimethoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;2,5-dimethoxy-3-(2-methyltriazol-4-yl)aniline;(2-methyltriazol-4-yl)boronic acid is sourced from PubChem (CID 167569370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).