(4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione

C18H15ClN2O5 — CID 1075247

IUPAC(4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(OC)c1O
InChIInChI=1S/C18H15ClN2O5/c1-25-14-7-10(8-15(26-2)16(14)22)6-13-17(23)20-21(18(13)24)12-5-3-4-11(19)9-12/h3-9,22H,1-2H3,(H,20,23)/b13-6-
InChIKeyLCDXUZNGCMXPDM-MLPAPPSSSA-N
MW374.78 g/mol
LogP2.52
Rot. Bonds4

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

(4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1075247) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1075247
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name(4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(OC)c1O
InChIInChI=1S/C18H15ClN2O5/c1-25-14-7-10(8-15(26-2)16(14)22)6-13-17(23)20-21(18(13)24)12-5-3-4-11(19)9-12/h3-9,22H,1-2H3,(H,20,23)/b13-6-
InChIKeyLCDXUZNGCMXPDM-MLPAPPSSSA-N
XLogP2.52
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-(4-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1075245
(Z)-3-(4-chlorophenyl)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-thioxothiazolidin-4-one
CID 1313015
(E)-N-(3-Chloro-phenyl)-3-(3-hydroxy-4-methoxy-phenyl)-acrylamide
CID 45376337
1-(3-Chloro-phenyl)-4-(3-ethoxy-4-hydroxy-benzylidene)-pyrazolidine-3,5-dione
CID 1103684
(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1108981
4-(4-(4-Hydroxy-3-methoxybenzylidene)-3,5-dioxopyrazolidin-1-yl)benzonitrile
CID 44592495
(4E)-1-(3,4-dichlorophenyl)-4-(4-hydroxy-3-methoxybenzylidene)pyrazolidine-3,5-dione
CID 1104467
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 1221856
(5Z)-3-(3-chlorophenyl)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1238526
(4E)-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxybenzylidene)pyrazolidine-3,5-dione
CID 839804
4-(3-Bromo-4-hydroxy-5-methoxy-benzylidene)-1-(4-chloro-phenyl)-pyrazolidine-3,5-dione
CID 1108983
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
CID 1723820

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 1075247) is (4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(OC)c1O.
What is the InChIKey of (4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is LCDXUZNGCMXPDM-MLPAPPSSSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-25-14-7-10(8-15(26-2)16(14)22)6-13-17(23)20-21(18(13)24)12-5-3-4-11(19)9-12/h3-9,22H,1-2H3,(H,20,23)/b13-6-.
What are the key properties of (4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 374.78 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1075247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).