4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole

C20H28BFN2O3 — CID 156891354

About 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole

4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole (PubChem CID 156891354) has the molecular formula C20H28BFN2O3 and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole.

Molecular Properties

• Compound Name: 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole
• PubChem CID: 156891354
• Molecular Formula: C20H28BFN2O3
• Molecular Weight: 374.27 g/mol
• Exact Mass: 374.22
• IUPAC Name: 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole
• SMILES: Cc1nn(CC(C)C)cc1Oc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C20H28BFN2O3/c1-13(2)11-24-12-18(14(3)23-24)25-17-10-15(22)8-9-16(17)21-26-19(4,5)20(6,7)27-21/h8-10,12-13H,11H2,1-7H3
• InChIKey: HESACHBIYDBAOB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 45.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.27
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole?

The IUPAC name of 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole (CID 156891354) is 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole.

What is the SMILES notation for 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole?

The canonical SMILES for 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole is Cc1nn(CC(C)C)cc1Oc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole?

The InChIKey is HESACHBIYDBAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BFN2O3/c1-13(2)11-24-12-18(14(3)23-24)25-17-10-15(22)8-9-16(17)21-26-19(4,5)20(6,7)27-21/h8-10,12-13H,11H2,1-7H3.

What are the key properties of 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole?

4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole has a molecular weight of 374.27 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole is sourced from PubChem (CID 156891354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).