methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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

C47H54BBrF6N4O6 — CID 167642608

IUPACmethane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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
SMILESC.CC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1nn(C(C)C)c2cccc(Br)c12.COC(=O)c1nn(C(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C20H19F3N2O2.C14H18BF3O2.C12H13BrN2O2.CH4/c1-12(2)25-16-6-4-5-14(17(16)18(24-25)19(26)27-3)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)15-9-6-4-5-8(13)10(9)11(14-15)12(16)17-3;/h4-10,12H,11H2,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3;1H4
InChIKeyPJMWVPLYDKLSGQ-UHFFFAOYSA-N
MW975.67 g/mol
LogP12.70
Rot. Bonds8

About methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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

methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 167642608) has the molecular formula C47H54BBrF6N4O6 and a molecular weight of 975.67 g/mol. Its IUPAC name is methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 Namemethane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 CID167642608
Molecular FormulaC47H54BBrF6N4O6
Molecular Weight975.67 g/mol
Exact Mass974.32
IUPAC Namemethane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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
SMILESC.CC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1nn(C(C)C)c2cccc(Br)c12.COC(=O)c1nn(C(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C20H19F3N2O2.C14H18BF3O2.C12H13BrN2O2.CH4/c1-12(2)25-16-6-4-5-14(17(16)18(24-25)19(26)27-3)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)15-9-6-4-5-8(13)10(9)11(14-15)12(16)17-3;/h4-10,12H,11H2,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3;1H4
InChIKeyPJMWVPLYDKLSGQ-UHFFFAOYSA-N
XLogP12.70
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.67
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 167642608) is methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 C.CC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1nn(C(C)C)c2cccc(Br)c12.COC(=O)c1nn(C(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 PJMWVPLYDKLSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2.C14H18BF3O2.C12H13BrN2O2.CH4/c1-12(2)25-16-6-4-5-14(17(16)18(24-25)19(26)27-3)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)15-9-6-4-5-8(13)10(9)11(14-15)12(16)17-3;/h4-10,12H,11H2,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3;1H4.
What are the key properties of methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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?
methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 975.67 g/mol, XLogP of 12.70, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-bromo-1-propan-2-ylindazole-3-carboxylate;methyl 1-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 167642608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).