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

C15H20BClN2O2 — CID 151821859

IUPAC4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCCn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C15H20BClN2O2/c1-6-19-9-10-12(18-19)8-7-11(13(10)17)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3
InChIKeySCUMEVINAJYGLH-UHFFFAOYSA-N
MW306.60 g/mol
LogP3.01
Rot. Bonds2

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

4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 151821859) has the molecular formula C15H20BClN2O2 and a molecular weight of 306.60 g/mol. Its IUPAC name is 4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID151821859
Molecular FormulaC15H20BClN2O2
Molecular Weight306.60 g/mol
Exact Mass306.13
IUPAC Name4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCCn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C15H20BClN2O2/c1-6-19-9-10-12(18-19)8-7-11(13(10)17)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3
InChIKeySCUMEVINAJYGLH-UHFFFAOYSA-N
XLogP3.01
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.60
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 151821859) is 4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CCn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.
What is the InChIKey of 4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is SCUMEVINAJYGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BClN2O2/c1-6-19-9-10-12(18-19)8-7-11(13(10)17)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3.
What are the key properties of 4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 306.60 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 151821859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).