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

C17H22BFN2O2S — CID 171111544

IUPAC1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole
SMILESCc1cc(-c2cccs2)nn1CC=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BFN2O2S/c1-12-11-13(14-7-6-10-24-14)20-21(12)9-8-15(19)18-22-16(2,3)17(4,5)23-18/h6-8,10-11H,9H2,1-5H3
InChIKeyYILCLBTUCYSFCP-UHFFFAOYSA-N
MW348.25 g/mol
LogP4.40
Rot. Bonds4

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

1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole (PubChem CID 171111544) has the molecular formula C17H22BFN2O2S and a molecular weight of 348.25 g/mol. Its IUPAC name is 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole.

Molecular Properties

Compound Name1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole
PubChem CID171111544
Molecular FormulaC17H22BFN2O2S
Molecular Weight348.25 g/mol
Exact Mass348.15
IUPAC Name1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole
SMILESCc1cc(-c2cccs2)nn1CC=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BFN2O2S/c1-12-11-13(14-7-6-10-24-14)20-21(12)9-8-15(19)18-22-16(2,3)17(4,5)23-18/h6-8,10-11H,9H2,1-5H3
InChIKeyYILCLBTUCYSFCP-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole?
The IUPAC name of 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole (CID 171111544) is 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole.
What is the SMILES notation for 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole?
The canonical SMILES for 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole is Cc1cc(-c2cccs2)nn1CC=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole?
The InChIKey is YILCLBTUCYSFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFN2O2S/c1-12-11-13(14-7-6-10-24-14)20-21(12)9-8-15(19)18-22-16(2,3)17(4,5)23-18/h6-8,10-11H,9H2,1-5H3.
What are the key properties of 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole?
1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole has a molecular weight of 348.25 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methyl-3-thiophen-2-ylpyrazole is sourced from PubChem (CID 171111544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).