methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

C48H54BBrF6N4O6 — CID 167579966

About methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (PubChem CID 167579966) has the molecular formula C48H54BBrF6N4O6 and a molecular weight of 987.69 g/mol. Its IUPAC name is methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
• PubChem CID: 167579966
• Molecular Formula: C48H54BBrF6N4O6
• Molecular Weight: 987.69 g/mol
• Exact Mass: 986.32
• IUPAC Name: methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1nn(CC(C)C)c2cccc(Br)c12.COC(=O)c1nn(CC(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
• InChI: InChI=1S/C21H21F3N2O2.C14H18BF3O2.C13H15BrN2O2/c1-13(2)12-26-17-6-4-5-15(18(17)19(25-26)20(27)28-3)11-14-7-9-16(10-8-14)21(22,23)24;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-8(2)7-16-10-6-4-5-9(14)11(10)12(15-16)13(17)18-3/h4-10,13H,11-12H2,1-3H3;5-8H,9H2,1-4H3;4-6,8H,7H2,1-3H3
• InChIKey: HBBMFMPRVBAHOO-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 106.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.69
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?

The IUPAC name of methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (CID 167579966) is methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane.

What is the SMILES notation for methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?

The canonical SMILES for methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane is CC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1nn(CC(C)C)c2cccc(Br)c12.COC(=O)c1nn(CC(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.

What is the InChIKey of methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?

The InChIKey is HBBMFMPRVBAHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2.C14H18BF3O2.C13H15BrN2O2/c1-13(2)12-26-17-6-4-5-15(18(17)19(25-26)20(27)28-3)11-14-7-9-16(10-8-14)21(22,23)24;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-8(2)7-16-10-6-4-5-9(14)11(10)12(15-16)13(17)18-3/h4-10,13H,11-12H2,1-3H3;5-8H,9H2,1-4H3;4-6,8H,7H2,1-3H3.

What are the key properties of methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?

methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane has a molecular weight of 987.69 g/mol, XLogP of 12.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-1-(2-methylpropyl)indazole-3-carboxylate;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 167579966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).