(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C14H13F3IrN3O2- — CID 20807312

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C9H5F3N3.C5H8O2.Ir/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;/h1-5H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyOVLIABBOVKWZLF-LWFKIUJUSA-N
MW504.49 g/mol
LogP3.15
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20807312) has the molecular formula C14H13F3IrN3O2- and a molecular weight of 504.49 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID20807312
Molecular FormulaC14H13F3IrN3O2-
Molecular Weight504.49 g/mol
Exact Mass505.06
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C9H5F3N3.C5H8O2.Ir/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;/h1-5H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyOVLIABBOVKWZLF-LWFKIUJUSA-N
XLogP3.15
TPSA77.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)
CID 139180940
2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)
CID 139180941
Iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807144
Iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807145
Chloroiridium(2+);methanone;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807146
Iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone
CID 20807147
2-[4-Fluoro-5-(trifluoromethyl)pyrazol-2-id-3-yl]pyridine;iridium
CID 20807259
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807313
Carbanide;chloroiridium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807346
Iridium;methyl-(2-methylphosphanylphenyl)phosphane;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807391
Osmium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57703123
Dichloroplatinum;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57772379

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20807312) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(=O)/C=C(/C)O.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is OVLIABBOVKWZLF-LWFKIUJUSA-N. The full InChI is InChI=1S/C9H5F3N3.C5H8O2.Ir/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;/h1-5H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 504.49 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20807312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).