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

C16H21BN2O4 — CID 69454529

IUPACethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C16H21BN2O4/c1-6-21-14(20)13-11-9-10(7-8-12(11)18-19-13)17-22-15(2,3)16(4,5)23-17/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyWGBOIRLHBDFLAS-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.04
Rot. Bonds3

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

ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate (PubChem CID 69454529) has the molecular formula C16H21BN2O4 and a molecular weight of 316.17 g/mol. Its IUPAC name is ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate
PubChem CID69454529
Molecular FormulaC16H21BN2O4
Molecular Weight316.17 g/mol
Exact Mass316.16
IUPAC Nameethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C16H21BN2O4/c1-6-21-14(20)13-11-9-10(7-8-12(11)18-19-13)17-22-15(2,3)16(4,5)23-17/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyWGBOIRLHBDFLAS-UHFFFAOYSA-N
XLogP2.04
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate (CID 69454529) is ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate?
The InChIKey is WGBOIRLHBDFLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O4/c1-6-21-14(20)13-11-9-10(7-8-12(11)18-19-13)17-22-15(2,3)16(4,5)23-17/h7-9H,6H2,1-5H3,(H,18,19).
What are the key properties of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate?
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate has a molecular weight of 316.17 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate is sourced from PubChem (CID 69454529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).