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

C19H26BFN2O2S — CID 171111695

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole
SMILESCC(C)Cn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c(-c2cccs2)n1
InChIInChI=1S/C19H26BFN2O2S/c1-13(2)11-23-12-14(17(22-23)15-8-7-9-26-15)10-16(21)20-24-18(3,4)19(5,6)25-20/h7-10,12-13H,11H2,1-6H3
InChIKeyRMAXXILYXMVYDI-UHFFFAOYSA-N
MW376.31 g/mol
LogP5.21
Rot. Bonds5

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole (PubChem CID 171111695) has the molecular formula C19H26BFN2O2S and a molecular weight of 376.31 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole
PubChem CID171111695
Molecular FormulaC19H26BFN2O2S
Molecular Weight376.31 g/mol
Exact Mass376.18
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole
SMILESCC(C)Cn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c(-c2cccs2)n1
InChIInChI=1S/C19H26BFN2O2S/c1-13(2)11-23-12-14(17(22-23)15-8-7-9-26-15)10-16(21)20-24-18(3,4)19(5,6)25-20/h7-10,12-13H,11H2,1-6H3
InChIKeyRMAXXILYXMVYDI-UHFFFAOYSA-N
XLogP5.21
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.31
LogP ≤ 55.21
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-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole (CID 171111695) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole is CC(C)Cn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c(-c2cccs2)n1.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole?
The InChIKey is RMAXXILYXMVYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BFN2O2S/c1-13(2)11-23-12-14(17(22-23)15-8-7-9-26-15)10-16(21)20-24-18(3,4)19(5,6)25-20/h7-10,12-13H,11H2,1-6H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole has a molecular weight of 376.31 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole is sourced from PubChem (CID 171111695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).