1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole

C17H22BFN2O2S — CID 171111696

IUPAC1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole
SMILESCCn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c(-c2cccs2)n1
InChIInChI=1S/C17H22BFN2O2S/c1-6-21-11-12(15(20-21)13-8-7-9-24-13)10-14(19)18-22-16(2,3)17(4,5)23-18/h7-11H,6H2,1-5H3
InChIKeyXIDPZVZKERKFBQ-UHFFFAOYSA-N
MW348.25 g/mol
LogP4.57
Rot. Bonds4

About 1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole

1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole (PubChem CID 171111696) has the molecular formula C17H22BFN2O2S and a molecular weight of 348.25 g/mol. Its IUPAC name is 1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole.

Molecular Properties

Compound Name1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole
PubChem CID171111696
Molecular FormulaC17H22BFN2O2S
Molecular Weight348.25 g/mol
Exact Mass348.15
IUPAC Name1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole
SMILESCCn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c(-c2cccs2)n1
InChIInChI=1S/C17H22BFN2O2S/c1-6-21-11-12(15(20-21)13-8-7-9-24-13)10-14(19)18-22-16(2,3)17(4,5)23-18/h7-11H,6H2,1-5H3
InChIKeyXIDPZVZKERKFBQ-UHFFFAOYSA-N
XLogP4.57
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 54.57
H-Bond Donors ≤ 50
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 1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole?
The IUPAC name of 1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole (CID 171111696) is 1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole.
What is the SMILES notation for 1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole?
The canonical SMILES for 1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole is CCn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c(-c2cccs2)n1.
What is the InChIKey of 1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole?
The InChIKey is XIDPZVZKERKFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFN2O2S/c1-6-21-11-12(15(20-21)13-8-7-9-24-13)10-14(19)18-22-16(2,3)17(4,5)23-18/h7-11H,6H2,1-5H3.
What are the key properties of 1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole?
1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole has a molecular weight of 348.25 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole is sourced from PubChem (CID 171111696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).