tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C21H33BF3N3O4 — CID 163865727

About tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 163865727) has the molecular formula C21H33BF3N3O4 and a molecular weight of 459.32 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 163865727
• Molecular Formula: C21H33BF3N3O4
• Molecular Weight: 459.32 g/mol
• Exact Mass: 459.25
• IUPAC Name: tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C21H33BF3N3O4/c1-13-15(22-31-19(5,6)20(7,8)32-22)16(21(23,24)25)28(26-13)14-9-11-27(12-10-14)17(29)30-18(2,3)4/h14H,9-12H2,1-8H3
• InChIKey: PGKXJRWTXOKBHR-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.32
LogP ≤ 5	4.08
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 tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 163865727) is tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is PGKXJRWTXOKBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BF3N3O4/c1-13-15(22-31-19(5,6)20(7,8)32-22)16(21(23,24)25)28(26-13)14-9-11-27(12-10-14)17(29)30-18(2,3)4/h14H,9-12H2,1-8H3.

What are the key properties of tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 459.32 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163865727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).