2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C17H24BClN2O2 — CID 166027283

IUPAC2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC(C)(C)n1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C17H24BClN2O2/c1-15(2,3)21-10-11-13(20-21)9-8-12(14(11)19)18-22-16(4,5)17(6,7)23-18/h8-10H,1-7H3
InChIKeyKOCLUWUUQHRYFJ-UHFFFAOYSA-N
MW334.66 g/mol
LogP3.74
Rot. Bonds1

About 2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 166027283) has the molecular formula C17H24BClN2O2 and a molecular weight of 334.66 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID166027283
Molecular FormulaC17H24BClN2O2
Molecular Weight334.66 g/mol
Exact Mass334.16
IUPAC Name2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC(C)(C)n1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C17H24BClN2O2/c1-15(2,3)21-10-11-13(20-21)9-8-12(14(11)19)18-22-16(4,5)17(6,7)23-18/h8-10H,1-7H3
InChIKeyKOCLUWUUQHRYFJ-UHFFFAOYSA-N
XLogP3.74
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.66
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid
CID 159438689
4-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 155673175
6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 159370190
4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 164860378
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
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-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
CID 153321487
6-bromo-5-chloro-2,3-dimethylquinazolin-4-one;5-chloro-2,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
CID 158018744
1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole
CID 83129370
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 171611249
[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 86222908

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 166027283) is 2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC(C)(C)n1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is KOCLUWUUQHRYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BClN2O2/c1-15(2,3)21-10-11-13(20-21)9-8-12(14(11)19)18-22-16(4,5)17(6,7)23-18/h8-10H,1-7H3.
What are the key properties of 2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 334.66 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 166027283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).