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

C15H17BF4N2O2 — CID 171111656

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole
SMILESC#CCn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1
InChIInChI=1S/C15H17BF4N2O2/c1-6-7-22-9-10(12(21-22)15(18,19)20)8-11(17)16-23-13(2,3)14(4,5)24-16/h1,8-9H,7H2,2-5H3
InChIKeyYQGQSXUDTXHDJB-UHFFFAOYSA-N
MW344.12 g/mol
LogP3.48
Rot. Bonds3

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole (PubChem CID 171111656) has the molecular formula C15H17BF4N2O2 and a molecular weight of 344.12 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole
PubChem CID171111656
Molecular FormulaC15H17BF4N2O2
Molecular Weight344.12 g/mol
Exact Mass344.13
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole
SMILESC#CCn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1
InChIInChI=1S/C15H17BF4N2O2/c1-6-7-22-9-10(12(21-22)15(18,19)20)8-11(17)16-23-13(2,3)14(4,5)24-16/h1,8-9H,7H2,2-5H3
InChIKeyYQGQSXUDTXHDJB-UHFFFAOYSA-N
XLogP3.48
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.12
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine
CID 171111882
1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole
CID 171111696
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
2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111180
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)-3-thiophen-2-ylpyrazole
CID 171111695
2-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine
CID 171111688
1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole
CID 171111038
2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109661
2-[1-fluoro-2-[2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111428
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole
CID 171109799
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine
CID 170806700

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]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole (CID 171111656) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole is C#CCn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole?
The InChIKey is YQGQSXUDTXHDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BF4N2O2/c1-6-7-22-9-10(12(21-22)15(18,19)20)8-11(17)16-23-13(2,3)14(4,5)24-16/h1,8-9H,7H2,2-5H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole has a molecular weight of 344.12 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 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]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 171111656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).