3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide

C20H18F4IrN6O-2 — CID 58898668

About 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide

3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide (PubChem CID 58898668) has the molecular formula C20H18F4IrN6O-2 and a molecular weight of 626.61 g/mol. Its IUPAC name is 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide.

Molecular Properties

• Compound Name: 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
• PubChem CID: 58898668
• Molecular Formula: C20H18F4IrN6O-2
• Molecular Weight: 626.61 g/mol
• Exact Mass: 627.11
• IUPAC Name: 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(C)n1.Cn1ccnc1-c1cc(C(F)(F)F)n[n-]1.[Ir]
• InChI: InChI=1S/C12H12FN2O.C8H6F3N4.Ir/c1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;1-15-3-2-12-7(15)5-4-6(14-13-5)8(9,10)11;/h4,6-8H,3H2,1-2H3;2-4H,1H3;/q2*-1
• InChIKey: PBBQGLUPYGQYPR-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 71.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide?

The IUPAC name of 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide (CID 58898668) is 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide.

What is the SMILES notation for 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide?

The canonical SMILES for 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide is CCOc1cc(F)c[c-]c1-c1ccn(C)n1.Cn1ccnc1-c1cc(C(F)(F)F)n[n-]1.[Ir].

What is the InChIKey of 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide?

The InChIKey is PBBQGLUPYGQYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN2O.C8H6F3N4.Ir/c1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;1-15-3-2-12-7(15)5-4-6(14-13-5)8(9,10)11;/h4,6-8H,3H2,1-2H3;2-4H,1H3;/q2*-1;.

What are the key properties of 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide?

3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide has a molecular weight of 626.61 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide is sourced from PubChem (CID 58898668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).