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

C24H28BBrCl2N4O2 — CID 158174737

IUPAC5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)ccc2nn(C)c(Cl)c12.Cc1c(Br)ccc2nn(C)c(Cl)c12
InChIInChI=1S/C15H20BClN2O2.C9H8BrClN2/c1-9-10(16-20-14(2,3)15(4,5)21-16)7-8-11-12(9)13(17)19(6)18-11;1-5-6(10)3-4-7-8(5)9(11)13(2)12-7/h7-8H,1-6H3;3-4H,1-2H3
InChIKeyFXWGIALBEPHQKE-UHFFFAOYSA-N
MW566.14 g/mol
LogP6.13
Rot. Bonds1

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

5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 158174737) has the molecular formula C24H28BBrCl2N4O2 and a molecular weight of 566.14 g/mol. Its IUPAC name is 5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID158174737
Molecular FormulaC24H28BBrCl2N4O2
Molecular Weight566.14 g/mol
Exact Mass564.09
IUPAC Name5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)ccc2nn(C)c(Cl)c12.Cc1c(Br)ccc2nn(C)c(Cl)c12
InChIInChI=1S/C15H20BClN2O2.C9H8BrClN2/c1-9-10(16-20-14(2,3)15(4,5)21-16)7-8-11-12(9)13(17)19(6)18-11;1-5-6(10)3-4-7-8(5)9(11)13(2)12-7/h7-8H,1-6H3;3-4H,1-2H3
InChIKeyFXWGIALBEPHQKE-UHFFFAOYSA-N
XLogP6.13
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.14
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 123464077
5-Bromo-3-chloro-2,4-dimethylindazole
CID 150719030
5-Bromo-3,4-dichloro-2-methylindazole;(3,4-dichloro-2-methylindazol-5-yl)boronic acid
CID 157380115
6-bromo-1,3-dimethylindazole;6-bromo-3-methyl-1H-isoindole;1,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157925695
5-Bromo-4-chloro-2-ethylindazole;4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158229275
5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 158444828
5-Bromo-1,6-dimethylindazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159628051
5-Bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159882701
5-Bromo-3-chloro-2,4-dimethylindazole;5-bromo-2,4-dimethylindazole
CID 160376209
2-(5-Bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile
CID 160684089
5-Bromo-4-chloro-7-fluoro-2-methylindazole;4-chloro-7-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 160825261
2-(5-Bromo-4-chloroindazol-2-yl)acetonitrile;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetonitrile
CID 161148972

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 158174737) is 5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cc1c(B2OC(C)(C)C(C)(C)O2)ccc2nn(C)c(Cl)c12.Cc1c(Br)ccc2nn(C)c(Cl)c12.
What is the InChIKey of 5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is FXWGIALBEPHQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BClN2O2.C9H8BrClN2/c1-9-10(16-20-14(2,3)15(4,5)21-16)7-8-11-12(9)13(17)19(6)18-11;1-5-6(10)3-4-7-8(5)9(11)13(2)12-7/h7-8H,1-6H3;3-4H,1-2H3.
What are the key properties of 5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 566.14 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2,4-dimethylindazole;3-chloro-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 158174737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).