About iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile
iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile (PubChem CID 20807338) has the molecular formula C19H11F3IrN6O-2
and a molecular weight of 588.55 g/mol. Its IUPAC name is iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile.
Molecular Properties
| Compound Name | iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile |
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| PubChem CID | 20807338 |
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| Molecular Formula | C19H11F3IrN6O-2 |
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| Molecular Weight | 588.55 g/mol |
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| Exact Mass | 589.06 |
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| IUPAC Name | iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile |
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| SMILES | Cc1nnc(-c2cc(C(F)(F)F)n[n-]2)o1.N#Cc1c[c-]c(-c2ccccn2)cc1.[Ir] |
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| InChI | InChI=1S/C12H7N2.C7H4F3N4O.Ir/c13-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12;1-3-11-14-6(15-3)4-2-5(13-12-4)7(8,9)10;/h1-6,8H;2H,1H3;/q2*-1; |
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| InChIKey | IKFRBULZNJMFIB-UHFFFAOYSA-N |
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| XLogP | 3.83 |
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| TPSA | 102.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.55 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile?
The IUPAC name of iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile (CID 20807338) is iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile.
What is the SMILES notation for iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile?
The canonical SMILES for iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile is Cc1nnc(-c2cc(C(F)(F)F)n[n-]2)o1.N#Cc1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile?
The InChIKey is IKFRBULZNJMFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N2.C7H4F3N4O.Ir/c13-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12;1-3-11-14-6(15-3)4-2-5(13-12-4)7(8,9)10;/h1-6,8H;2H,1H3;/q2*-1;.
What are the key properties of iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile?
iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile has a molecular weight of 588.55 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile is sourced from PubChem (CID 20807338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).