tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C42H62B3BrN4O10 — CID 158391231

IUPACtert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C18H25BN2O4.C12H24B2O4.C12H13BrN2O2/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h8-11H,1-7H3;1-8H3;4-7H,1-3H3
InChIKeyGWZJBGGRMNWLMA-UHFFFAOYSA-N
MW895.32 g/mol
LogP8.95
Rot. Bonds2

About tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158391231) has the molecular formula C42H62B3BrN4O10 and a molecular weight of 895.32 g/mol. Its IUPAC name is tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Nametert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158391231
Molecular FormulaC42H62B3BrN4O10
Molecular Weight895.32 g/mol
Exact Mass894.39
IUPAC Nametert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C18H25BN2O4.C12H24B2O4.C12H13BrN2O2/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h8-11H,1-7H3;1-8H3;4-7H,1-3H3
InChIKeyGWZJBGGRMNWLMA-UHFFFAOYSA-N
XLogP8.95
TPSA143.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.32
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

6-Bromo-1-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157434516
5-Bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1,1-dichloroethane;methane;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157681980
Tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-5-trimethylstannylindazole-1-carboxylate
CID 157820497
Tert-butyl 6-bromoindazole-1-carboxylate;tert-butyl 6-bromoindazole-2-carboxylate
CID 157830767
Potassium;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;acetate
CID 157894635
Tert-butyl 6-bromoindazole-1-carboxylate;tert-butyl 6-bromoindazole-2-carboxylate;methane
CID 157984696
5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158253903
5-Bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158318025
5-bromo-1H-indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158883464
Tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate
CID 158962667
5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate
CID 159314489
5-Bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159628051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158391231) is tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is GWZJBGGRMNWLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O4.C12H24B2O4.C12H13BrN2O2/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h8-11H,1-7H3;1-8H3;4-7H,1-3H3.
What are the key properties of tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 895.32 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158391231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).