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

C21H13F4IrN5O-2 — CID 58898660

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

3-(2-ethynoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58898660) has the molecular formula C21H13F4IrN5O-2 and a molecular weight of 619.58 g/mol. Its IUPAC name is 3-(2-ethynoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 3-(2-ethynoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58898660
• Molecular Formula: C21H13F4IrN5O-2
• Molecular Weight: 619.58 g/mol
• Exact Mass: 620.07
• IUPAC Name: 3-(2-ethynoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: C#COc1cc(F)c[c-]c1-c1ccn(C)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C12H8FN2O.C9H5F3N3.Ir/c1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1,4,6-8H,2H3;1-5H;/q2*-1
• InChIKey: WUVZBMANLDRCAH-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 66.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-ethynoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58898660) is 3-(2-ethynoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

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

The canonical SMILES for 3-(2-ethynoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is C#COc1cc(F)c[c-]c1-c1ccn(C)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].

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

The InChIKey is WUVZBMANLDRCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN2O.C9H5F3N3.Ir/c1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1,4,6-8H,2H3;1-5H;/q2*-1;.

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

3-(2-ethynoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 619.58 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethynoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58898660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).