5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C33H32BBr2Cl3N6O4 — CID 160547662

IUPAC5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3nn(C4COC4)cc3c2Cl)OC1(C)C.Clc1c(Br)ccc2[nH]ncc12.Clc1c(Br)ccc2nn(C3COC3)cc12
InChIInChI=1S/C16H20BClN2O3.C10H8BrClN2O.C7H4BrClN2/c1-15(2)16(3,4)23-17(22-15)12-5-6-13-11(14(12)18)7-20(19-13)10-8-21-9-10;11-8-1-2-9-7(10(8)12)3-14(13-9)6-4-15-5-6;8-5-1-2-6-4(7(5)9)3-10-11-6/h5-7,10H,8-9H2,1-4H3;1-3,6H,4-5H2;1-3H,(H,10,11)
InChIKeyQXQJEFWYXCMEJM-UHFFFAOYSA-N
MW853.64 g/mol
LogP8.56
Rot. Bonds3

About 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 160547662) has the molecular formula C33H32BBr2Cl3N6O4 and a molecular weight of 853.64 g/mol. Its IUPAC name is 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID160547662
Molecular FormulaC33H32BBr2Cl3N6O4
Molecular Weight853.64 g/mol
Exact Mass850.00
IUPAC Name5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3nn(C4COC4)cc3c2Cl)OC1(C)C.Clc1c(Br)ccc2[nH]ncc12.Clc1c(Br)ccc2nn(C3COC3)cc12
InChIInChI=1S/C16H20BClN2O3.C10H8BrClN2O.C7H4BrClN2/c1-15(2)16(3,4)23-17(22-15)12-5-6-13-11(14(12)18)7-20(19-13)10-8-21-9-10;11-8-1-2-9-7(10(8)12)3-14(13-9)6-4-15-5-6;8-5-1-2-6-4(7(5)9)3-10-11-6/h5-7,10H,8-9H2,1-4H3;1-3,6H,4-5H2;1-3H,(H,10,11)
InChIKeyQXQJEFWYXCMEJM-UHFFFAOYSA-N
XLogP8.56
TPSA101.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.64
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole with MolForge

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Related Compounds

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CID 157897645
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5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(2-methoxyethyl)indazole;4-chloro-2-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
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5-bromo-1H-indazole;5-bromo-1-propan-2-ylindazole;1-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158600809
5-bromo-1H-indazole;5-bromo-1-(2-methoxyethyl)indazole;1-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159821460
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Tert-butyl 2-(5-bromo-4-chloroindazol-2-yl)acetate;tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate
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5-bromo-4-chloro-1H-indazole;1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol
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1-(5-Bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol
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5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
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5-bromo-1-[2-(2-ethoxyethoxy)ethyl]indazole;5-bromo-2-[2-(2-ethoxyethoxy)ethyl]indazole;5-bromo-1H-indazole
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 160547662) is 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2ccc3nn(C4COC4)cc3c2Cl)OC1(C)C.Clc1c(Br)ccc2[nH]ncc12.Clc1c(Br)ccc2nn(C3COC3)cc12.
What is the InChIKey of 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is QXQJEFWYXCMEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BClN2O3.C10H8BrClN2O.C7H4BrClN2/c1-15(2)16(3,4)23-17(22-15)12-5-6-13-11(14(12)18)7-20(19-13)10-8-21-9-10;11-8-1-2-9-7(10(8)12)3-14(13-9)6-4-15-5-6;8-5-1-2-6-4(7(5)9)3-10-11-6/h5-7,10H,8-9H2,1-4H3;1-3,6H,4-5H2;1-3H,(H,10,11).
What are the key properties of 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 853.64 g/mol, XLogP of 8.56, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-1H-indazole;5-bromo-4-chloro-2-(oxetan-3-yl)indazole;4-chloro-2-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 160547662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).