4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide

C₁₈H₂₁BF₃N₃O₃ — CID 154815383

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide (PubChem CID 154815383) has the molecular formula C₁₈H₂₁BF₃N₃O₃ and a molecular weight of 395.19 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide
• PubChem CID: 154815383
• Molecular Formula: C₁₈H₂₁BF₃N₃O₃
• Molecular Weight: 395.19 g/mol
• Exact Mass: 395.16
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide
• SMILES: CC1(C)OB(c2cnn(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)OC1(C)C
• InChI: InChI=1S/C18H21BF3N3O3/c1-16(2)17(3,4)28-19(27-16)14-10-24-25(11-14)15(26)23-9-12-5-7-13(8-6-12)18(20,21)22/h5-8,10-11H,9H2,1-4H3,(H,23,26)
• InChIKey: WSSXEMPSYBGREI-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.19
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide?

The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide (CID 154815383) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide.

What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide?

The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide is CC1(C)OB(c2cnn(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)OC1(C)C.

What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide?

The InChIKey is WSSXEMPSYBGREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BF3N3O3/c1-16(2)17(3,4)28-19(27-16)14-10-24-25(11-14)15(26)23-9-12-5-7-13(8-6-12)18(20,21)22/h5-8,10-11H,9H2,1-4H3,(H,23,26).

What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide?

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide has a molecular weight of 395.19 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154815383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154815383 — identifiers, structure, computed properties (public domain)

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