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

C18H20BFN2O2S — CID 171111507

IUPAC5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-thiophen-3-ylpyrazole
SMILESC#CCn1nc(-c2ccsc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H20BFN2O2S/c1-6-8-22-14(10-15(21-22)13-7-9-25-12-13)11-16(20)19-23-17(2,3)18(4,5)24-19/h1,7,9-12H,8H2,2-5H3
InChIKeyHOXXOAKCZXQVMC-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.19
Rot. Bonds4

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

5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-thiophen-3-ylpyrazole (PubChem CID 171111507) has the molecular formula C18H20BFN2O2S and a molecular weight of 358.25 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-thiophen-3-ylpyrazole
PubChem CID171111507
Molecular FormulaC18H20BFN2O2S
Molecular Weight358.25 g/mol
Exact Mass358.13
IUPAC Name5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-thiophen-3-ylpyrazole
SMILESC#CCn1nc(-c2ccsc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H20BFN2O2S/c1-6-8-22-14(10-15(21-22)13-7-9-25-12-13)11-16(20)19-23-17(2,3)18(4,5)24-19/h1,7,9-12H,8H2,2-5H3
InChIKeyHOXXOAKCZXQVMC-UHFFFAOYSA-N
XLogP4.19
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-thiophen-3-ylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-prop-2-ynyl-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-prop-2-ynyl-3-thiophen-3-ylpyrazole (CID 171111507) is 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-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-prop-2-ynyl-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-prop-2-ynyl-3-thiophen-3-ylpyrazole is C#CCn1nc(-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-prop-2-ynyl-3-thiophen-3-ylpyrazole?
The InChIKey is HOXXOAKCZXQVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BFN2O2S/c1-6-8-22-14(10-15(21-22)13-7-9-25-12-13)11-16(20)19-23-17(2,3)18(4,5)24-19/h1,7,9-12H,8H2,2-5H3.
What are the key properties of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-thiophen-3-ylpyrazole?
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-thiophen-3-ylpyrazole has a molecular weight of 358.25 g/mol, XLogP of 4.19, 4 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-prop-2-ynyl-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 171111507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).