6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate

C38H50BBrN6O6 — CID 161376879

IUPAC6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESBrc1ccc2cn[nH]c2c1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3cn[nH]c3c2)C1
InChIInChI=1S/C16H19N3O2.C15H26BNO4.C7H5BrN2/c1-16(2,3)21-15(20)19-7-6-13(10-19)11-4-5-12-9-17-18-14(12)8-11;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;8-6-2-1-5-4-9-10-7(5)3-6/h4-6,8-9H,7,10H2,1-3H3,(H,17,18);8H,9-10H2,1-7H3;1-4H,(H,9,10)
InChIKeyVREQJQKNBHRMIT-UHFFFAOYSA-N
MW777.57 g/mol
LogP8.32
Rot. Bonds2

About 6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate

6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 161376879) has the molecular formula C38H50BBrN6O6 and a molecular weight of 777.57 g/mol. Its IUPAC name is 6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Name6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID161376879
Molecular FormulaC38H50BBrN6O6
Molecular Weight777.57 g/mol
Exact Mass776.31
IUPAC Name6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESBrc1ccc2cn[nH]c2c1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3cn[nH]c3c2)C1
InChIInChI=1S/C16H19N3O2.C15H26BNO4.C7H5BrN2/c1-16(2,3)21-15(20)19-7-6-13(10-19)11-4-5-12-9-17-18-14(12)8-11;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;8-6-2-1-5-4-9-10-7(5)3-6/h4-6,8-9H,7,10H2,1-3H3,(H,17,18);8H,9-10H2,1-7H3;1-4H,(H,9,10)
InChIKeyVREQJQKNBHRMIT-UHFFFAOYSA-N
XLogP8.32
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.57
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;methanol
CID 158818785
tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159402326
1-benzyl-5-bromopyridin-2-one;1-benzyl-5-(1H-indazol-6-yl)pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 159725189
tert-butyl 3-(1H-indazol-6-yl)pyrrolidine-1-carboxylate;deuterioethane;6-pyrrolidin-3-yl-1H-indazole
CID 160552479
6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole
CID 161485425
1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-1H-indazol-4-amine
CID 161511075
4-bromo-1H-indazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-2-carboxylate
CID 161649451
4-bromo-1H-indazole;4-(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 162236654
6-[(4-bromo-1,3-dihydroindazol-2-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 164091318
6-bromo-4-fluoro-1H-indazole;4-fluoro-6-(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 167565718
tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 174054678
tert-butyl 6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 174054679

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of 6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate (CID 161376879) is 6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for 6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for 6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate is Brc1ccc2cn[nH]c2c1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3cn[nH]c3c2)C1.
What is the InChIKey of 6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is VREQJQKNBHRMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.C15H26BNO4.C7H5BrN2/c1-16(2,3)21-15(20)19-7-6-13(10-19)11-4-5-12-9-17-18-14(12)8-11;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;8-6-2-1-5-4-9-10-7(5)3-6/h4-6,8-9H,7,10H2,1-3H3,(H,17,18);8H,9-10H2,1-7H3;1-4H,(H,9,10).
What are the key properties of 6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 777.57 g/mol, XLogP of 8.32, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indazole;tert-butyl 3-(1H-indazol-6-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 161376879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).