1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione

C21H20ClN3O3 — CID 1105587

IUPAC1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-14-2-5-17(13-19(14)22)25-21(27)18(20(26)23-25)12-15-3-6-16(7-4-15)24-8-10-28-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,23,26)
InChIKeyZAWCZMSCMSTHLF-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.95
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione

1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1105587) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1105587
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-14-2-5-17(13-19(14)22)25-21(27)18(20(26)23-25)12-15-3-6-16(7-4-15)24-8-10-28-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,23,26)
InChIKeyZAWCZMSCMSTHLF-UHFFFAOYSA-N
XLogP2.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

Analyze 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-1-(4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 2253709
(4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 142803501
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1118296
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966
1-(3,4-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3298178
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 871587
1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 2868418
(4Z)-1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 5342899
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione (CID 1105587) is 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is ZAWCZMSCMSTHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-14-2-5-17(13-19(14)22)25-21(27)18(20(26)23-25)12-15-3-6-16(7-4-15)24-8-10-28-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,23,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 397.86 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1105587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).