2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine

C18H20BFN4O2 — CID 171111487

IUPAC2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine
SMILESC#CCn1nc(-c2cnccn2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H20BFN4O2/c1-6-9-24-13(10-14(23-24)15-12-21-7-8-22-15)11-16(20)19-25-17(2,3)18(4,5)26-19/h1,7-8,10-12H,9H2,2-5H3
InChIKeyJUTMSNCGTWYFHI-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.92
Rot. Bonds4

About 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine

2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine (PubChem CID 171111487) has the molecular formula C18H20BFN4O2 and a molecular weight of 354.19 g/mol. Its IUPAC name is 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine
PubChem CID171111487
Molecular FormulaC18H20BFN4O2
Molecular Weight354.19 g/mol
Exact Mass354.17
IUPAC Name2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine
SMILESC#CCn1nc(-c2cnccn2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H20BFN4O2/c1-6-9-24-13(10-14(23-24)15-12-21-7-8-22-15)11-16(20)19-25-17(2,3)18(4,5)26-19/h1,7-8,10-12H,9H2,2-5H3
InChIKeyJUTMSNCGTWYFHI-UHFFFAOYSA-N
XLogP2.92
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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-(5-ethyl-1-prop-2-ynylpyrazol-3-yl)pyrazine
CID 121211870
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
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
3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methylpyrazol-3-yl]pyridine
CID 171111529
6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole
CID 171111778
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-(1-prop-2-ynylpyrazol-3-yl)pyrazine
CID 121211848
2-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-1-yl]pyrimidine
CID 171110529
(5-ethyl-3-pyrazin-2-ylpyrazol-1-yl)methanol
CID 121211863
2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazole
CID 171111150
2-ethylsulfanyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidine
CID 171109689

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine?
The IUPAC name of 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine (CID 171111487) is 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine.
What is the SMILES notation for 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine?
The canonical SMILES for 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine is C#CCn1nc(-c2cnccn2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine?
The InChIKey is JUTMSNCGTWYFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BFN4O2/c1-6-9-24-13(10-14(23-24)15-12-21-7-8-22-15)11-16(20)19-25-17(2,3)18(4,5)26-19/h1,7-8,10-12H,9H2,2-5H3.
What are the key properties of 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine?
2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine has a molecular weight of 354.19 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynylpyrazol-3-yl]pyrazine is sourced from PubChem (CID 171111487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).