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

C15H24BFN2O2 — CID 171110887

IUPAC5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCC(C)(C)c1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)n[nH]1
InChIInChI=1S/C15H24BFN2O2/c1-13(2,3)11-8-10(18-19-11)9-12(17)16-20-14(4,5)15(6,7)21-16/h8-9H,1-7H3,(H,18,19)
InChIKeyPTSZOQUGLVYNAM-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.65
Rot. Bonds2

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

5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (PubChem CID 171110887) has the molecular formula C15H24BFN2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is 5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
PubChem CID171110887
Molecular FormulaC15H24BFN2O2
Molecular Weight294.18 g/mol
Exact Mass294.19
IUPAC Name5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCC(C)(C)c1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)n[nH]1
InChIInChI=1S/C15H24BFN2O2/c1-13(2,3)11-8-10(18-19-11)9-12(17)16-20-14(4,5)15(6,7)21-16/h8-9H,1-7H3,(H,18,19)
InChIKeyPTSZOQUGLVYNAM-UHFFFAOYSA-N
XLogP3.65
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.65
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-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The IUPAC name of 5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (CID 171110887) is 5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.
What is the SMILES notation for 5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The canonical SMILES for 5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is CC(C)(C)c1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)n[nH]1.
What is the InChIKey of 5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The InChIKey is PTSZOQUGLVYNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BFN2O2/c1-13(2,3)11-8-10(18-19-11)9-12(17)16-20-14(4,5)15(6,7)21-16/h8-9H,1-7H3,(H,18,19).
What are the key properties of 5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole has a molecular weight of 294.18 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is sourced from PubChem (CID 171110887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).