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

C19H24BFN2O2S — CID 171111552

IUPAC5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole
SMILESCC1(C)OB(C(F)=CCn2nc(-c3ccsc3)cc2C2CC2)OC1(C)C
InChIInChI=1S/C19H24BFN2O2S/c1-18(2)19(3,4)25-20(24-18)17(21)7-9-23-16(13-5-6-13)11-15(22-23)14-8-10-26-12-14/h7-8,10-13H,5-6,9H2,1-4H3
InChIKeyGVTPEJGZUFCQSA-UHFFFAOYSA-N
MW374.29 g/mol
LogP4.97
Rot. Bonds5

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

5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole (PubChem CID 171111552) has the molecular formula C19H24BFN2O2S and a molecular weight of 374.29 g/mol. Its IUPAC name is 5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole
PubChem CID171111552
Molecular FormulaC19H24BFN2O2S
Molecular Weight374.29 g/mol
Exact Mass374.16
IUPAC Name5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole
SMILESCC1(C)OB(C(F)=CCn2nc(-c3ccsc3)cc2C2CC2)OC1(C)C
InChIInChI=1S/C19H24BFN2O2S/c1-18(2)19(3,4)25-20(24-18)17(21)7-9-23-16(13-5-6-13)11-15(22-23)14-8-10-26-12-14/h7-8,10-13H,5-6,9H2,1-4H3
InChIKeyGVTPEJGZUFCQSA-UHFFFAOYSA-N
XLogP4.97
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 54.97
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 5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole?
The IUPAC name of 5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole (CID 171111552) is 5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole.
What is the SMILES notation for 5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole?
The canonical SMILES for 5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole is CC1(C)OB(C(F)=CCn2nc(-c3ccsc3)cc2C2CC2)OC1(C)C.
What is the InChIKey of 5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole?
The InChIKey is GVTPEJGZUFCQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BFN2O2S/c1-18(2)19(3,4)25-20(24-18)17(21)7-9-23-16(13-5-6-13)11-15(22-23)14-8-10-26-12-14/h7-8,10-13H,5-6,9H2,1-4H3.
What are the key properties of 5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole?
5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole has a molecular weight of 374.29 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 171111552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).