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

C18H22BF3N2O2 — CID 140792739

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

1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 140792739) has the molecular formula C18H22BF3N2O2 and a molecular weight of 366.19 g/mol. Its IUPAC name is 1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 140792739
• Molecular Formula: C18H22BF3N2O2
• Molecular Weight: 366.19 g/mol
• Exact Mass: 366.17
• IUPAC Name: 1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cc1ccc(C(F)(F)F)cc1Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C18H22BF3N2O2/c1-12-6-7-14(18(20,21)22)8-13(12)10-24-11-15(9-23-24)19-25-16(2,3)17(4,5)26-19/h6-9,11H,10H2,1-5H3
• InChIKey: YHDSWYDYOMULIQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.19
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 140792739) is 1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

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

The canonical SMILES for 1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1ccc(C(F)(F)F)cc1Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

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

The InChIKey is YHDSWYDYOMULIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BF3N2O2/c1-12-6-7-14(18(20,21)22)8-13(12)10-24-11-15(9-23-24)19-25-16(2,3)17(4,5)26-19/h6-9,11H,10H2,1-5H3.

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

1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 366.19 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 140792739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).