4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione

C16H9Cl2IN2O2 — CID 1100170

IUPAC4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(I)cc2)C(=O)C1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl2IN2O2/c17-10-2-1-9(14(18)8-10)7-13-15(22)20-21(16(13)23)12-5-3-11(19)4-6-12/h1-8H,(H,20,22)
InChIKeyXMXDTUGLJAYEMK-UHFFFAOYSA-N
MW459.07 g/mol
LogP4.06
Rot. Bonds2

About 4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione

4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione (PubChem CID 1100170) has the molecular formula C16H9Cl2IN2O2 and a molecular weight of 459.07 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
PubChem CID1100170
Molecular FormulaC16H9Cl2IN2O2
Molecular Weight459.07 g/mol
Exact Mass457.91
IUPAC Name4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(I)cc2)C(=O)C1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl2IN2O2/c17-10-2-1-9(14(18)8-10)7-13-15(22)20-21(16(13)23)12-5-3-11(19)4-6-12/h1-8H,(H,20,22)
InChIKeyXMXDTUGLJAYEMK-UHFFFAOYSA-N
XLogP4.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.07
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 2250701
(4E)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 2250918
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1356432
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57120788
(4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione
CID 794041
4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid
CID 161288006
4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2856697
(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1238277
4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 5029168
[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 4237659

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione (CID 1100170) is 4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione is O=C1NN(c2ccc(I)cc2)C(=O)C1=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The InChIKey is XMXDTUGLJAYEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2IN2O2/c17-10-2-1-9(14(18)8-10)7-13-15(22)20-21(16(13)23)12-5-3-11(19)4-6-12/h1-8H,(H,20,22).
What are the key properties of 4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione has a molecular weight of 459.07 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1100170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).