5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C25H25F4IrN5O-2 — CID 58898670

About 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58898670) has the molecular formula C25H25F4IrN5O-2 and a molecular weight of 679.72 g/mol. Its IUPAC name is 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58898670
• Molecular Formula: C25H25F4IrN5O-2
• Molecular Weight: 679.72 g/mol
• Exact Mass: 680.16
• IUPAC Name: 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C16H20FN2O.C9H5F3N3.Ir/c1-6-20-14-9-11(17)7-8-12(14)13-10-15(16(2,3)4)19(5)18-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h7,9-10H,6H2,1-5H3;1-5H;/q2*-1
• InChIKey: MCTHNVAGGFFVIV-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 66.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58898670) is 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].

What is the InChIKey of 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is MCTHNVAGGFFVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN2O.C9H5F3N3.Ir/c1-6-20-14-9-11(17)7-8-12(14)13-10-15(16(2,3)4)19(5)18-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h7,9-10H,6H2,1-5H3;1-5H;/q2*-1;.

What are the key properties of 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 679.72 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58898670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).