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

C17H22BFN2O2S — CID 171111582

IUPAC5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole
SMILESCCc1[nH]nc(-c2cccs2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BFN2O2S/c1-6-12-11(15(21-20-12)13-8-7-9-24-13)10-14(19)18-22-16(2,3)17(4,5)23-18/h7-10H,6H2,1-5H3,(H,20,21)
InChIKeyGNRGJVUPHXNZJF-UHFFFAOYSA-N
MW348.25 g/mol
LogP4.64
Rot. Bonds4

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

5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole (PubChem CID 171111582) has the molecular formula C17H22BFN2O2S and a molecular weight of 348.25 g/mol. Its IUPAC name is 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole.

Molecular Properties

Compound Name5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole
PubChem CID171111582
Molecular FormulaC17H22BFN2O2S
Molecular Weight348.25 g/mol
Exact Mass348.15
IUPAC Name5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole
SMILESCCc1[nH]nc(-c2cccs2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BFN2O2S/c1-6-12-11(15(21-20-12)13-8-7-9-24-13)10-14(19)18-22-16(2,3)17(4,5)23-18/h7-10H,6H2,1-5H3,(H,20,21)
InChIKeyGNRGJVUPHXNZJF-UHFFFAOYSA-N
XLogP4.64
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 54.64
H-Bond Donors ≤ 51
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 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole?
The IUPAC name of 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole (CID 171111582) is 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole.
What is the SMILES notation for 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole?
The canonical SMILES for 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole is CCc1[nH]nc(-c2cccs2)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole?
The InChIKey is GNRGJVUPHXNZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFN2O2S/c1-6-12-11(15(21-20-12)13-8-7-9-24-13)10-14(19)18-22-16(2,3)17(4,5)23-18/h7-10H,6H2,1-5H3,(H,20,21).
What are the key properties of 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole?
5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole has a molecular weight of 348.25 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-yl-1H-pyrazole is sourced from PubChem (CID 171111582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).