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

C46H50BBrF6N4O6 — CID 167711530

IUPACmethyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1c2c(Br)cccc2nn1C(C)C.COC(=O)c1c2c(Cc3ccc(C(F)(F)F)cc3)cccc2nn1C(C)C
InChIInChI=1S/C20H19F3N2O2.C14H18BF3O2.C12H13BrN2O2/c1-12(2)25-18(19(26)27-3)17-14(5-4-6-16(17)24-25)11-13-7-9-15(10-8-13)20(21,22)23;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-7(2)15-11(12(16)17-3)10-8(13)5-4-6-9(10)14-15/h4-10,12H,11H2,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3
InChIKeyZXHVUMBARTXJLT-UHFFFAOYSA-N
MW959.63 g/mol
LogP12.06
Rot. Bonds8

About methyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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 167711530) has the molecular formula C46H50BBrF6N4O6 and a molecular weight of 959.63 g/mol. Its IUPAC name is methyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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 Namemethyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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 CID167711530
Molecular FormulaC46H50BBrF6N4O6
Molecular Weight959.63 g/mol
Exact Mass958.29
IUPAC Namemethyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1c2c(Br)cccc2nn1C(C)C.COC(=O)c1c2c(Cc3ccc(C(F)(F)F)cc3)cccc2nn1C(C)C
InChIInChI=1S/C20H19F3N2O2.C14H18BF3O2.C12H13BrN2O2/c1-12(2)25-18(19(26)27-3)17-14(5-4-6-16(17)24-25)11-13-7-9-15(10-8-13)20(21,22)23;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-7(2)15-11(12(16)17-3)10-8(13)5-4-6-9(10)14-15/h4-10,12H,11H2,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3
InChIKeyZXHVUMBARTXJLT-UHFFFAOYSA-N
XLogP12.06
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.63
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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 167711530) is methyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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)c1c2c(Br)cccc2nn1C(C)C.COC(=O)c1c2c(Cc3ccc(C(F)(F)F)cc3)cccc2nn1C(C)C.
What is the InChIKey of methyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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 ZXHVUMBARTXJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2.C14H18BF3O2.C12H13BrN2O2/c1-12(2)25-18(19(26)27-3)17-14(5-4-6-16(17)24-25)11-13-7-9-15(10-8-13)20(21,22)23;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-7(2)15-11(12(16)17-3)10-8(13)5-4-6-9(10)14-15/h4-10,12H,11H2,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3.
What are the key properties of methyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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 959.63 g/mol, XLogP of 12.06, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-propan-2-ylindazole-3-carboxylate;methyl 2-propan-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 167711530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).