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

C15H21BN2O2 — CID 53425654

IUPAC3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
SMILESCCc1[nH]nc2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C15H21BN2O2/c1-6-12-11-9-10(7-8-13(11)18-17-12)16-19-14(2,3)15(4,5)20-16/h7-9H,6H2,1-5H3,(H,17,18)
InChIKeyQTQOMKBLCGMCNK-UHFFFAOYSA-N
MW272.16 g/mol
LogP2.42
Rot. Bonds2

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

3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole (PubChem CID 53425654) has the molecular formula C15H21BN2O2 and a molecular weight of 272.16 g/mol. Its IUPAC name is 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole.

Molecular Properties

Compound Name3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
PubChem CID53425654
Molecular FormulaC15H21BN2O2
Molecular Weight272.16 g/mol
Exact Mass272.17
IUPAC Name3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
SMILESCCc1[nH]nc2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C15H21BN2O2/c1-6-12-11-9-10(7-8-13(11)18-17-12)16-19-14(2,3)15(4,5)20-16/h7-9H,6H2,1-5H3,(H,17,18)
InChIKeyQTQOMKBLCGMCNK-UHFFFAOYSA-N
XLogP2.42
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1H-indazole
CID 820804
3-phenyl-1H-indazole
CID 300385
1-(2H-Indazol-3-yl)methanamine
CID 19431898
(2H-Indazol-3-yl)acetonitrile
CID 23117143
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 45480186
3-methyl-1H-indazol-5-amine
CID 11298049
1H-Indazole-5-boronic acid pinacol ester
CID 17750469
4-Fluoro-3-methyl-1H-indazole
CID 2804705
3-Benzyl-1H-indazole
CID 3139604
6-fluoro-3-methyl-1H-indazole
CID 10654383
3-ethyl-1H-indazole
CID 12297611
3-(Cyclopentylethynyl)-1H-indazole
CID 42606196

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole?
The IUPAC name of 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole (CID 53425654) is 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole.
What is the SMILES notation for 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole?
The canonical SMILES for 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole is CCc1[nH]nc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole?
The InChIKey is QTQOMKBLCGMCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O2/c1-6-12-11-9-10(7-8-13(11)18-17-12)16-19-14(2,3)15(4,5)20-16/h7-9H,6H2,1-5H3,(H,17,18).
What are the key properties of 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole?
3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole has a molecular weight of 272.16 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole is sourced from PubChem (CID 53425654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).