5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole

C13H20BFN2O2 — CID 171111555

IUPAC5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCCc1[nH]ncc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BFN2O2/c1-6-10-9(8-16-17-10)7-11(15)14-18-12(2,3)13(4,5)19-14/h7-8H,6H2,1-5H3,(H,16,17)
InChIKeyZDYZUPABMHMZAX-UHFFFAOYSA-N
MW266.12 g/mol
LogP2.91
Rot. Bonds3

About 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole

5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (PubChem CID 171111555) has the molecular formula C13H20BFN2O2 and a molecular weight of 266.12 g/mol. Its IUPAC name is 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
PubChem CID171111555
Molecular FormulaC13H20BFN2O2
Molecular Weight266.12 g/mol
Exact Mass266.16
IUPAC Name5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCCc1[nH]ncc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BFN2O2/c1-6-10-9(8-16-17-10)7-11(15)14-18-12(2,3)13(4,5)19-14/h7-8H,6H2,1-5H3,(H,16,17)
InChIKeyZDYZUPABMHMZAX-UHFFFAOYSA-N
XLogP2.91
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The IUPAC name of 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (CID 171111555) is 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.
What is the SMILES notation for 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The canonical SMILES for 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is CCc1[nH]ncc1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The InChIKey is ZDYZUPABMHMZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BFN2O2/c1-6-10-9(8-16-17-10)7-11(15)14-18-12(2,3)13(4,5)19-14/h7-8H,6H2,1-5H3,(H,16,17).
What are the key properties of 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole has a molecular weight of 266.12 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is sourced from PubChem (CID 171111555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).