6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole

C21H28BClN2O3 — CID 154696809

IUPAC6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole
SMILESCC1(C)OB(C2(c3cc(Cl)cc4c3cnn4C3CCCCO3)CC2)OC1(C)C
InChIInChI=1S/C21H28BClN2O3/c1-19(2)20(3,4)28-22(27-19)21(8-9-21)16-11-14(23)12-17-15(16)13-24-25(17)18-7-5-6-10-26-18/h11-13,18H,5-10H2,1-4H3
InChIKeyCYJHKIFMDYTVKQ-UHFFFAOYSA-N
MW402.73 g/mol
LogP5.05
Rot. Bonds3

About 6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole

6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole (PubChem CID 154696809) has the molecular formula C21H28BClN2O3 and a molecular weight of 402.73 g/mol. Its IUPAC name is 6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole.

Molecular Properties

Compound Name6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole
PubChem CID154696809
Molecular FormulaC21H28BClN2O3
Molecular Weight402.73 g/mol
Exact Mass402.19
IUPAC Name6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole
SMILESCC1(C)OB(C2(c3cc(Cl)cc4c3cnn4C3CCCCO3)CC2)OC1(C)C
InChIInChI=1S/C21H28BClN2O3/c1-19(2)20(3,4)28-22(27-19)21(8-9-21)16-11-14(23)12-17-15(16)13-24-25(17)18-7-5-6-10-26-18/h11-13,18H,5-10H2,1-4H3
InChIKeyCYJHKIFMDYTVKQ-UHFFFAOYSA-N
XLogP5.05
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
CID 134298715
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 164534746
6-chloro-1-(oxan-2-yl)pyrazolo[4,5-b]pyridine
CID 121228968
4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
CID 171567846
5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 168837634
4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 171465789
5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole
CID 164535354
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
CID 178018564
CID 178018564
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
4-chloro-6-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 171567702

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole?
The IUPAC name of 6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole (CID 154696809) is 6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole.
What is the SMILES notation for 6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole?
The canonical SMILES for 6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole is CC1(C)OB(C2(c3cc(Cl)cc4c3cnn4C3CCCCO3)CC2)OC1(C)C.
What is the InChIKey of 6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole?
The InChIKey is CYJHKIFMDYTVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BClN2O3/c1-19(2)20(3,4)28-22(27-19)21(8-9-21)16-11-14(23)12-17-15(16)13-24-25(17)18-7-5-6-10-26-18/h11-13,18H,5-10H2,1-4H3.
What are the key properties of 6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole?
6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole has a molecular weight of 402.73 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole is sourced from PubChem (CID 154696809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).