5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide

C128H132F9Ir3N24O6 — CID 158173998

About 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide

5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide (PubChem CID 158173998) has the molecular formula C128H132F9Ir3N24O6 and a molecular weight of 2850.26 g/mol. Its IUPAC name is 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide.

Molecular Properties

• Compound Name: 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
• PubChem CID: 158173998
• Molecular Formula: C128H132F9Ir3N24O6
• Molecular Weight: 2850.26 g/mol
• Exact Mass: 2850.95
• IUPAC Name: 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
• SMILES: CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(Cc2ccccc2)n(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2nccn2-c2ccccc2)[n-]n1.[Ir+3].[Ir+3].[Ir+3].c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1
• InChI: InChI=1S/C19H18FN2O.C18H16FN2O.4C16H20FN2O.C13H8F3N4.2C7H5N4.3Ir/c1-3-23-19-12-15(20)9-10-17(19)18-13-16(22(2)21-18)11-14-7-5-4-6-8-14;1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;4*1-6-20-14-9-11(17)7-8-12(14)13-10-15(16(2,3)4)19(5)18-13;14-13(15,16)11-8-10(18-19-11)12-17-6-7-20(12)9-4-2-1-3-5-9;2*1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h4-9,12-13H,3,11H2,1-2H3;3-8,10-12H,2,13H2,1H3;4*7,9-10H,6H2,1-5H3;1-8H;2*1-5H;;;/q9*-1;3*+3
• InChIKey: ZLRVAHLIUMVWHV-UHFFFAOYSA-N
• XLogP: 26.74
• TPSA: 312.65 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2850.26
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide?

The IUPAC name of 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide (CID 158173998) is 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide.

What is the SMILES notation for 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide?

The canonical SMILES for 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide is CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(Cc2ccccc2)n(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2nccn2-c2ccccc2)[n-]n1.[Ir+3].[Ir+3].[Ir+3].c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2cnn[n-]2)nc1.

What is the InChIKey of 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide?

The InChIKey is ZLRVAHLIUMVWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN2O.C18H16FN2O.4C16H20FN2O.C13H8F3N4.2C7H5N4.3Ir/c1-3-23-19-12-15(20)9-10-17(19)18-13-16(22(2)21-18)11-14-7-5-4-6-8-14;1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;4*1-6-20-14-9-11(17)7-8-12(14)13-10-15(16(2,3)4)19(5)18-13;14-13(15,16)11-8-10(18-19-11)12-17-6-7-20(12)9-4-2-1-3-5-9;2*1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h4-9,12-13H,3,11H2,1-2H3;3-8,10-12H,2,13H2,1H3;4*7,9-10H,6H2,1-5H3;1-8H;2*1-5H;;;/q9*-1;3*+3.

What are the key properties of 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide?

5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide has a molecular weight of 2850.26 g/mol, XLogP of 26.74, 26 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tetrakis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine);tris(iridium(3+));5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide is sourced from PubChem (CID 158173998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).