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

C17H22BFN4O2 — CID 171111481

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

2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine (PubChem CID 171111481) has the molecular formula C17H22BFN4O2 and a molecular weight of 344.20 g/mol. Its IUPAC name is 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine.

Molecular Properties

• Compound Name: 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine
• PubChem CID: 171111481
• Molecular Formula: C17H22BFN4O2
• Molecular Weight: 344.20 g/mol
• Exact Mass: 344.18
• IUPAC Name: 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine
• SMILES: CCn1nc(-c2cnccn2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C17H22BFN4O2/c1-6-23-12(9-13(22-23)14-11-20-7-8-21-14)10-15(19)18-24-16(2,3)17(4,5)25-18/h7-11H,6H2,1-5H3
• InChIKey: BVODXOADFPFFRS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 62.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.20
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine?

The IUPAC name of 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine (CID 171111481) is 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine.

What is the SMILES notation for 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine?

The canonical SMILES for 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine is CCn1nc(-c2cnccn2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine?

The InChIKey is BVODXOADFPFFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFN4O2/c1-6-23-12(9-13(22-23)14-11-20-7-8-21-14)10-15(19)18-24-16(2,3)17(4,5)25-18/h7-11H,6H2,1-5H3.

What are the key properties of 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine?

2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine has a molecular weight of 344.20 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine is sourced from PubChem (CID 171111481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).