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

C16H24BFN2O3 — CID 171111558

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole
SMILESCC1(C)OB(C(F)=Cc2cn[nH]c2C2CCOCC2)OC1(C)C
InChIInChI=1S/C16H24BFN2O3/c1-15(2)16(3,4)23-17(22-15)13(18)9-12-10-19-20-14(12)11-5-7-21-8-6-11/h9-11H,5-8H2,1-4H3,(H,19,20)
InChIKeyJKMHWHVLLGFKMM-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.25
Rot. Bonds3

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole (PubChem CID 171111558) has the molecular formula C16H24BFN2O3 and a molecular weight of 322.19 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole
PubChem CID171111558
Molecular FormulaC16H24BFN2O3
Molecular Weight322.19 g/mol
Exact Mass322.19
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole
SMILESCC1(C)OB(C(F)=Cc2cn[nH]c2C2CCOCC2)OC1(C)C
InChIInChI=1S/C16H24BFN2O3/c1-15(2)16(3,4)23-17(22-15)13(18)9-12-10-19-20-14(12)11-5-7-21-8-6-11/h9-11H,5-8H2,1-4H3,(H,19,20)
InChIKeyJKMHWHVLLGFKMM-UHFFFAOYSA-N
XLogP3.25
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-5-(oxan-4-yl)-1H-pyrazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole (CID 171111558) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole is CC1(C)OB(C(F)=Cc2cn[nH]c2C2CCOCC2)OC1(C)C.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole?
The InChIKey is JKMHWHVLLGFKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFN2O3/c1-15(2)16(3,4)23-17(22-15)13(18)9-12-10-19-20-14(12)11-5-7-21-8-6-11/h9-11H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(oxan-4-yl)-1H-pyrazole has a molecular weight of 322.19 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-5-(oxan-4-yl)-1H-pyrazole is sourced from PubChem (CID 171111558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).