4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine

C20H15F3IrN4O-2 — CID 20807331

IUPAC4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine
SMILESCc1nc(-c2cc(C(F)(F)F)n[n-]2)oc1C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C9H7F3N3O.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-5(2)16-8(13-4)6-3-7(15-14-6)9(10,11)12;/h1-6,8-9H;3H,1-2H3;/q2*-1;
InChIKeyLFMBAKGPWQTJRS-UHFFFAOYSA-N
MW576.58 g/mol
LogP4.88
Rot. Bonds2

About 4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine

4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine (PubChem CID 20807331) has the molecular formula C20H15F3IrN4O-2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine
PubChem CID20807331
Molecular FormulaC20H15F3IrN4O-2
Molecular Weight576.58 g/mol
Exact Mass577.08
IUPAC Name4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine
SMILESCc1nc(-c2cc(C(F)(F)F)n[n-]2)oc1C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C9H7F3N3O.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-5(2)16-8(13-4)6-3-7(15-14-6)9(10,11)12;/h1-6,8-9H;3H,1-2H3;/q2*-1;
InChIKeyLFMBAKGPWQTJRS-UHFFFAOYSA-N
XLogP4.88
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole
CID 20807222
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole
CID 20807224
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
Iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole
CID 59346215
2-[2-(1,1-Difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide
CID 177049999
1-Methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 177050134
2-(2-Methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177050150
1-Methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[5-methyl-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 177050517
1,3-Bis(trifluoromethyl)pyrazole-4-carboxamide;2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 177050777
2-[5-Fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177050838
2-[2-(1,1-Difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-(difluoromethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 177051501
2-(3,5-difluorophenyl)-5-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-4,5,6,7-tetrahydro[1,3]oxazolo[4,5-c]pyridine
CID 170505785

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine?
The IUPAC name of 4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine (CID 20807331) is 4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine.
What is the SMILES notation for 4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine?
The canonical SMILES for 4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine is Cc1nc(-c2cc(C(F)(F)F)n[n-]2)oc1C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine?
The InChIKey is LFMBAKGPWQTJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C9H7F3N3O.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-5(2)16-8(13-4)6-3-7(15-14-6)9(10,11)12;/h1-6,8-9H;3H,1-2H3;/q2*-1;.
What are the key properties of 4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine?
4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine has a molecular weight of 576.58 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-oxazole;iridium;2-phenylpyridine is sourced from PubChem (CID 20807331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).