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

C20H28BFN2O2S — CID 171111754

IUPAC4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole
SMILESCC(C)Cn1cc(CC=C(F)B2OC(C)(C)C(C)(C)O2)c(-c2ccsc2)n1
InChIInChI=1S/C20H28BFN2O2S/c1-14(2)11-24-12-15(18(23-24)16-9-10-27-13-16)7-8-17(22)21-25-19(3,4)20(5,6)26-21/h8-10,12-14H,7,11H2,1-6H3
InChIKeyQIUBRIHUWCXNKR-UHFFFAOYSA-N
MW390.33 g/mol
LogP5.29
Rot. Bonds6

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

4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole (PubChem CID 171111754) has the molecular formula C20H28BFN2O2S and a molecular weight of 390.33 g/mol. Its IUPAC name is 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole
PubChem CID171111754
Molecular FormulaC20H28BFN2O2S
Molecular Weight390.33 g/mol
Exact Mass390.19
IUPAC Name4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole
SMILESCC(C)Cn1cc(CC=C(F)B2OC(C)(C)C(C)(C)O2)c(-c2ccsc2)n1
InChIInChI=1S/C20H28BFN2O2S/c1-14(2)11-24-12-15(18(23-24)16-9-10-27-13-16)7-8-17(22)21-25-19(3,4)20(5,6)26-21/h8-10,12-14H,7,11H2,1-6H3
InChIKeyQIUBRIHUWCXNKR-UHFFFAOYSA-N
XLogP5.29
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.33
LogP ≤ 55.29
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 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole?
The IUPAC name of 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole (CID 171111754) is 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole.
What is the SMILES notation for 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole?
The canonical SMILES for 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole is CC(C)Cn1cc(CC=C(F)B2OC(C)(C)C(C)(C)O2)c(-c2ccsc2)n1.
What is the InChIKey of 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole?
The InChIKey is QIUBRIHUWCXNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BFN2O2S/c1-14(2)11-24-12-15(18(23-24)16-9-10-27-13-16)7-8-17(22)21-25-19(3,4)20(5,6)26-21/h8-10,12-14H,7,11H2,1-6H3.
What are the key properties of 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole?
4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole has a molecular weight of 390.33 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 171111754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).