1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione

C15H9Cl2N3O2 — CID 71835127

IUPAC1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccncc1
InChIInChI=1S/C15H9Cl2N3O2/c16-12-2-1-10(8-13(12)17)20-15(22)11(14(21)19-20)7-9-3-5-18-6-4-9/h1-8H,(H,19,21)
InChIKeyZRPUSPIAPSSYNJ-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.85
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione

1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione (PubChem CID 71835127) has the molecular formula C15H9Cl2N3O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione
PubChem CID71835127
Molecular FormulaC15H9Cl2N3O2
Molecular Weight334.16 g/mol
Exact Mass333.01
IUPAC Name1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccncc1
InChIInChI=1S/C15H9Cl2N3O2/c16-12-2-1-10(8-13(12)17)20-15(22)11(14(21)19-20)7-9-3-5-18-6-4-9/h1-8H,(H,19,21)
InChIKeyZRPUSPIAPSSYNJ-UHFFFAOYSA-N
XLogP2.85
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', '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

(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 98438078
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1270544
(4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione
CID 1365354
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731
1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1104469
1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 2871852
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione (CID 71835127) is 1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione is O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccncc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione?
The InChIKey is ZRPUSPIAPSSYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O2/c16-12-2-1-10(8-13(12)17)20-15(22)11(14(21)19-20)7-9-3-5-18-6-4-9/h1-8H,(H,19,21).
What are the key properties of 1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione?
1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione has a molecular weight of 334.16 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione is sourced from PubChem (CID 71835127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).