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

C16H20BFN2O2S — CID 171111499

IUPAC5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole
SMILESCn1nc(-c2ccsc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H20BFN2O2S/c1-15(2)16(3,4)22-17(21-15)14(18)9-12-8-13(19-20(12)5)11-6-7-23-10-11/h6-10H,1-5H3
InChIKeyFFCSNRCSFDXVJB-UHFFFAOYSA-N
MW334.23 g/mol
LogP4.09
Rot. Bonds3

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

5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole (PubChem CID 171111499) has the molecular formula C16H20BFN2O2S and a molecular weight of 334.23 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole
PubChem CID171111499
Molecular FormulaC16H20BFN2O2S
Molecular Weight334.23 g/mol
Exact Mass334.13
IUPAC Name5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole
SMILESCn1nc(-c2ccsc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H20BFN2O2S/c1-15(2)16(3,4)22-17(21-15)14(18)9-12-8-13(19-20(12)5)11-6-7-23-10-11/h6-10H,1-5H3
InChIKeyFFCSNRCSFDXVJB-UHFFFAOYSA-N
XLogP4.09
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 54.09
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 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole?
The IUPAC name of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole (CID 171111499) is 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole.
What is the SMILES notation for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole?
The canonical SMILES for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole is Cn1nc(-c2ccsc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole?
The InChIKey is FFCSNRCSFDXVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2S/c1-15(2)16(3,4)22-17(21-15)14(18)9-12-8-13(19-20(12)5)11-6-7-23-10-11/h6-10H,1-5H3.
What are the key properties of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole?
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole has a molecular weight of 334.23 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 171111499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).