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

C44H53BBr2N6O9 — CID 157367056

IUPAC1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane
SMILESC.CC(=O)c1n[nH]c2cc(Br)ccc12.CC(=O)c1nn(C(=O)OC(C)(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.CC(=O)c1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12
InChIInChI=1S/C20H27BN2O5.C14H15BrN2O3.C9H7BrN2O.CH4/c1-12(24)16-14-10-9-13(21-27-19(5,6)20(7,8)28-21)11-15(14)23(22-16)17(25)26-18(2,3)4;1-8(18)12-10-6-5-9(15)7-11(10)17(16-12)13(19)20-14(2,3)4;1-5(13)9-7-3-2-6(10)4-8(7)11-12-9;/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3,(H,11,12);1H4
InChIKeyBJHRTSSWQWVCCG-UHFFFAOYSA-N
MW980.56 g/mol
LogP10.27
Rot. Bonds4

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

1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane (PubChem CID 157367056) has the molecular formula C44H53BBr2N6O9 and a molecular weight of 980.56 g/mol. Its IUPAC name is 1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane.

Molecular Properties

Compound Name1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane
PubChem CID157367056
Molecular FormulaC44H53BBr2N6O9
Molecular Weight980.56 g/mol
Exact Mass978.23
IUPAC Name1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane
SMILESC.CC(=O)c1n[nH]c2cc(Br)ccc12.CC(=O)c1nn(C(=O)OC(C)(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.CC(=O)c1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12
InChIInChI=1S/C20H27BN2O5.C14H15BrN2O3.C9H7BrN2O.CH4/c1-12(24)16-14-10-9-13(21-27-19(5,6)20(7,8)28-21)11-15(14)23(22-16)17(25)26-18(2,3)4;1-8(18)12-10-6-5-9(15)7-11(10)17(16-12)13(19)20-14(2,3)4;1-5(13)9-7-3-2-6(10)4-8(7)11-12-9;/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3,(H,11,12);1H4
InChIKeyBJHRTSSWQWVCCG-UHFFFAOYSA-N
XLogP10.27
TPSA186.59 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.56
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane with MolForge

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Related Compounds

5-bromo-2-fluorobenzaldehyde;1-(5-bromo-2-fluorophenyl)ethanone;5-bromo-3-methyl-2H-indazole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
CID 159123165
N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate
CID 161365405
1-(4-bromo-2-fluorophenyl)ethanone;(E)-1-(4-bromo-2-fluorophenyl)ethylidenehydrazine;6-bromo-3-methyl-2H-indazole;tert-butyl 6-bromo-3-methylindazole-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;hydrazine;methane;hydrate
CID 172955822

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane?
The IUPAC name of 1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane (CID 157367056) is 1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane.
What is the SMILES notation for 1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane?
The canonical SMILES for 1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane is C.CC(=O)c1n[nH]c2cc(Br)ccc12.CC(=O)c1nn(C(=O)OC(C)(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.CC(=O)c1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12.
What is the InChIKey of 1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane?
The InChIKey is BJHRTSSWQWVCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O5.C14H15BrN2O3.C9H7BrN2O.CH4/c1-12(24)16-14-10-9-13(21-27-19(5,6)20(7,8)28-21)11-15(14)23(22-16)17(25)26-18(2,3)4;1-8(18)12-10-6-5-9(15)7-11(10)17(16-12)13(19)20-14(2,3)4;1-5(13)9-7-3-2-6(10)4-8(7)11-12-9;/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3,(H,11,12);1H4.
What are the key properties of 1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane?
1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane has a molecular weight of 980.56 g/mol, XLogP of 10.27, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane is sourced from PubChem (CID 157367056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).