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

C27H21F4IrN5O-2 — CID 58898680

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

1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58898680) has the molecular formula C27H21F4IrN5O-2 and a molecular weight of 699.71 g/mol. Its IUPAC name is 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58898680
• Molecular Formula: C27H21F4IrN5O-2
• Molecular Weight: 699.71 g/mol
• Exact Mass: 700.13
• IUPAC Name: 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C18H16FN2O.C9H5F3N3.Ir/c1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3-8,10-12H,2,13H2,1H3;1-5H;/q2*-1
• InChIKey: ANCKLDKETKUSHI-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 66.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.71
LogP ≤ 5	6.05
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 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58898680) is 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

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

The canonical SMILES for 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].

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

The InChIKey is ANCKLDKETKUSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN2O.C9H5F3N3.Ir/c1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3-8,10-12H,2,13H2,1H3;1-5H;/q2*-1;.

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

1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 699.71 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58898680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).