(4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione

C20H19N3O5 — CID 142803501

IUPAC(4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(O)c(O)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H19N3O5/c24-17-6-5-15(12-18(17)25)23-20(27)16(19(26)21-23)11-13-1-3-14(4-2-13)22-7-9-28-10-8-22/h1-6,11-12,24-25H,7-10H2,(H,21,26)/b16-11+
InChIKeySBHDHURAECFACD-LFIBNONCSA-N
MW381.39 g/mol
LogP1.40
Rot. Bonds3

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

(4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 142803501) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID142803501
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(O)c(O)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H19N3O5/c24-17-6-5-15(12-18(17)25)23-20(27)16(19(26)21-23)11-13-1-3-14(4-2-13)22-7-9-28-10-8-22/h1-6,11-12,24-25H,7-10H2,(H,21,26)/b16-11+
InChIKeySBHDHURAECFACD-LFIBNONCSA-N
XLogP1.40
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-(4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 2253709
(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1118296
1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1105587
(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253621
1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 871587
(4Z)-4-[(4-hydroxy-3-iodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404338
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
(4Z)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 839801
1-(3,4-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3298178
(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2293133
(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-naphthalen-2-yl-1,3-diazinane-2,4,6-trione
CID 2292518
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione (CID 142803501) is (4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(O)c(O)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is SBHDHURAECFACD-LFIBNONCSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-17-6-5-15(12-18(17)25)23-20(27)16(19(26)21-23)11-13-1-3-14(4-2-13)22-7-9-28-10-8-22/h1-6,11-12,24-25H,7-10H2,(H,21,26)/b16-11+.
What are the key properties of (4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 381.39 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 142803501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).