(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole

C19H19IrN2O2- — CID 59661422

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole
SMILESCC(=O)/C=C(/C)O.Cn1ccc(-c2[c-]cc3ccccc3c2)n1.[Ir]
InChIInChI=1S/C14H11N2.C5H8O2.Ir/c1-16-9-8-14(15-16)13-7-6-11-4-2-3-5-12(11)10-13;1-4(6)3-5(2)7;/h2-6,8-10H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyRXWWFAXXEIQFNW-LWFKIUJUSA-N
MW499.59 g/mol
LogP4.08
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole

(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole (PubChem CID 59661422) has the molecular formula C19H19IrN2O2- and a molecular weight of 499.59 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole
PubChem CID59661422
Molecular FormulaC19H19IrN2O2-
Molecular Weight499.59 g/mol
Exact Mass500.11
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole
SMILESCC(=O)/C=C(/C)O.Cn1ccc(-c2[c-]cc3ccccc3c2)n1.[Ir]
InChIInChI=1S/C14H11N2.C5H8O2.Ir/c1-16-9-8-14(15-16)13-7-6-11-4-2-3-5-12(11)10-13;1-4(6)3-5(2)7;/h2-6,8-10H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyRXWWFAXXEIQFNW-LWFKIUJUSA-N
XLogP4.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium
CID 160853516
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 59661480
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium
CID 157230026
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)
CID 139253815
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-(3-methylquinolin-2-yl)benzene-5-id-1-yl]silane
CID 59022052
2-(3,4-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871347
4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride
CID 162278841
4-hydroxypent-3-en-2-one;iridium;3-(4-phenylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 152910869
iridium;1-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazole;pyridine-2-carboxylic acid
CID 59657094
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline
CID 59288772

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole (CID 59661422) is (Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole is CC(=O)/C=C(/C)O.Cn1ccc(-c2[c-]cc3ccccc3c2)n1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole?
The InChIKey is RXWWFAXXEIQFNW-LWFKIUJUSA-N. The full InChI is InChI=1S/C14H11N2.C5H8O2.Ir/c1-16-9-8-14(15-16)13-7-6-11-4-2-3-5-12(11)10-13;1-4(6)3-5(2)7;/h2-6,8-10H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole?
(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole has a molecular weight of 499.59 g/mol, XLogP of 4.08, 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;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole is sourced from PubChem (CID 59661422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).