(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione

C18H13Cl3N2O4 — CID 1270544

IUPAC(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1OC
InChIInChI=1S/C18H13Cl3N2O4/c1-26-15-7-9(6-14(21)16(15)27-2)5-11-17(24)22-23(18(11)25)10-3-4-12(19)13(20)8-10/h3-8H,1-2H3,(H,22,24)/b11-5-
InChIKeyATYPXBXHSKMKIC-WZUFQYTHSA-N
MW427.67 g/mol
LogP4.13
Rot. Bonds4

About (4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione

(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione (PubChem CID 1270544) has the molecular formula C18H13Cl3N2O4 and a molecular weight of 427.67 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
PubChem CID1270544
Molecular FormulaC18H13Cl3N2O4
Molecular Weight427.67 g/mol
Exact Mass425.99
IUPAC Name(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1OC
InChIInChI=1S/C18H13Cl3N2O4/c1-26-15-7-9(6-14(21)16(15)27-2)5-11-17(24)22-23(18(11)25)10-3-4-12(19)13(20)8-10/h3-8H,1-2H3,(H,22,24)/b11-5-
InChIKeyATYPXBXHSKMKIC-WZUFQYTHSA-N
XLogP4.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 1259739
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 5292760
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1258941
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731
(4E)-1-(3,4-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 44592356
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1356432
(4Z)-4-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 22307779
1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione
CID 71835127

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione (CID 1270544) is (4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1OC.
What is the InChIKey of (4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione?
The InChIKey is ATYPXBXHSKMKIC-WZUFQYTHSA-N. The full InChI is InChI=1S/C18H13Cl3N2O4/c1-26-15-7-9(6-14(21)16(15)27-2)5-11-17(24)22-23(18(11)25)10-3-4-12(19)13(20)8-10/h3-8H,1-2H3,(H,22,24)/b11-5-.
What are the key properties of (4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione?
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione has a molecular weight of 427.67 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1270544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).