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

C50H54BBrF6N4O8 — CID 167646830

About methyl 4-bromo-1-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (PubChem CID 167646830) has the molecular formula C50H54BBrF6N4O8 and a molecular weight of 1043.71 g/mol. Its IUPAC name is methyl 4-bromo-1-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
• PubChem CID: 167646830
• Molecular Formula: C50H54BBrF6N4O8
• Molecular Weight: 1043.71 g/mol
• Exact Mass: 1042.31
• IUPAC Name: methyl 4-bromo-1-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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(C2CCCCO2)c2cccc(Br)c12.COC(=O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
• InChI: InChI=1S/C22H21F3N2O3.C14H18BF3O2.C14H15BrN2O3/c1-29-21(28)20-19-15(13-14-8-10-16(11-9-14)22(23,24)25)5-4-6-17(19)27(26-20)18-7-2-3-12-30-18;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-19-14(18)13-12-9(15)5-4-6-10(12)17(16-13)11-7-2-3-8-20-11/h4-6,8-11,18H,2-3,7,12-13H2,1H3;5-8H,9H2,1-4H3;4-6,11H,2-3,7-8H2,1H3
• InChIKey: PZOIPYIJNFMVGI-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 125.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.71
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (CID 167646830) is methyl 4-bromo-1-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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(C2CCCCO2)c2cccc(Br)c12.COC(=O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.

What is the InChIKey of methyl 4-bromo-1-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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 PZOIPYIJNFMVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3.C14H18BF3O2.C14H15BrN2O3/c1-29-21(28)20-19-15(13-14-8-10-16(11-9-14)22(23,24)25)5-4-6-17(19)27(26-20)18-7-2-3-12-30-18;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-19-14(18)13-12-9(15)5-4-6-10(12)17(16-13)11-7-2-3-8-20-11/h4-6,8-11,18H,2-3,7,12-13H2,1H3;5-8H,9H2,1-4H3;4-6,11H,2-3,7-8H2,1H3.

What are the key properties of methyl 4-bromo-1-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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 1043.71 g/mol, XLogP of 12.30, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-1-(oxan-2-yl)indazole-3-carboxylate;methyl 1-(oxan-2-yl)-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 167646830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).