(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one

C19H17IN2O3 — CID 2286241

IUPAC(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc(I)cc2)c(=O)/c1=C\c1ccc(O)c(OCC)c1
InChIInChI=1S/C19H17IN2O3/c1-3-25-18-11-13(4-9-17(18)23)10-16-12(2)21-22(19(16)24)15-7-5-14(20)6-8-15/h4-11,21,23H,2-3H2,1H3/b16-10-
InChIKeyRXWDGENWNKHWOC-YBEGLDIGSA-N
MW448.26 g/mol
LogP2.11
Rot. Bonds4

About (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one

(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one (PubChem CID 2286241) has the molecular formula C19H17IN2O3 and a molecular weight of 448.26 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
PubChem CID2286241
Molecular FormulaC19H17IN2O3
Molecular Weight448.26 g/mol
Exact Mass448.03
IUPAC Name(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc(I)cc2)c(=O)/c1=C\c1ccc(O)c(OCC)c1
InChIInChI=1S/C19H17IN2O3/c1-3-25-18-11-13(4-9-17(18)23)10-16-12(2)21-22(19(16)24)15-7-5-14(20)6-8-15/h4-11,21,23H,2-3H2,1H3/b16-10-
InChIKeyRXWDGENWNKHWOC-YBEGLDIGSA-N
XLogP2.11
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264015
(4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one
CID 2297020
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1051572
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
[4-[(Z)-[1-(4-carbamoylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 2201290
4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2295754
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
4-[(4E)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264911
(4Z)-2-(4-chlorophenyl)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
CID 2293570
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one?
The IUPAC name of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one (CID 2286241) is (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one.
What is the SMILES notation for (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one?
The canonical SMILES for (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one is C=c1[nH]n(-c2ccc(I)cc2)c(=O)/c1=C\c1ccc(O)c(OCC)c1.
What is the InChIKey of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one?
The InChIKey is RXWDGENWNKHWOC-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H17IN2O3/c1-3-25-18-11-13(4-9-17(18)23)10-16-12(2)21-22(19(16)24)15-7-5-14(20)6-8-15/h4-11,21,23H,2-3H2,1H3/b16-10-.
What are the key properties of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one?
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one has a molecular weight of 448.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one is sourced from PubChem (CID 2286241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).