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

C22H22BBrCl2F2N4O2 — CID 160825261

IUPAC5-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
SMILESCn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)cc(F)c2n1.Cn1cc2c(Cl)c(Br)cc(F)c2n1
InChIInChI=1S/C14H17BClFN2O2.C8H5BrClFN2/c1-13(2)14(3,4)21-15(20-13)9-6-10(17)12-8(11(9)16)7-19(5)18-12;1-13-3-4-7(10)5(9)2-6(11)8(4)12-13/h6-7H,1-5H3;2-3H,1H3
InChIKeySGBOPJPNSJUFHZ-UHFFFAOYSA-N
MW574.06 g/mol
LogP5.79
Rot. Bonds1

About 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

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 (PubChem CID 160825261) has the molecular formula C22H22BBrCl2F2N4O2 and a molecular weight of 574.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID160825261
Molecular FormulaC22H22BBrCl2F2N4O2
Molecular Weight574.06 g/mol
Exact Mass572.04
IUPAC Name5-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
SMILESCn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)cc(F)c2n1.Cn1cc2c(Cl)c(Br)cc(F)c2n1
InChIInChI=1S/C14H17BClFN2O2.C8H5BrClFN2/c1-13(2)14(3,4)21-15(20-13)9-6-10(17)12-8(11(9)16)7-19(5)18-12;1-13-3-4-7(10)5(9)2-6(11)8(4)12-13/h6-7H,1-5H3;2-3H,1H3
InChIKeySGBOPJPNSJUFHZ-UHFFFAOYSA-N
XLogP5.79
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 139022780
4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 155673175
7-chloro-6-fluoro-2,4-dimethylindazole
CID 166076486
2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 53216799
7-fluoro-2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 140850053
5-bromo-4-fluoro-2,7-dimethylindazole;ethane
CID 178051017
2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 166027283
2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134159250
7-chloro-6-fluoro-2-methyl-4-propan-2-ylindazole
CID 175616665
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 51034569
1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 91001245

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)cc(F)c2n1.Cn1cc2c(Cl)c(Br)cc(F)c2n1.
What is the InChIKey of 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?
The InChIKey is SGBOPJPNSJUFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BClFN2O2.C8H5BrClFN2/c1-13(2)14(3,4)21-15(20-13)9-6-10(17)12-8(11(9)16)7-19(5)18-12;1-13-3-4-7(10)5(9)2-6(11)8(4)12-13/h6-7H,1-5H3;2-3H,1H3.
What are the key properties of 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?
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 has a molecular weight of 574.06 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160825261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).