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

C20H18BrN3O3 — CID 1118296

IUPAC(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H18BrN3O3/c21-15-3-7-17(8-4-15)24-20(26)18(19(25)22-24)13-14-1-5-16(6-2-14)23-9-11-27-12-10-23/h1-8,13H,9-12H2,(H,22,25)/b18-13+
InChIKeyFMJSHZYQFWYKTG-QGOAFFKASA-N
MW428.29 g/mol
LogP2.75
Rot. Bonds3

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

(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1118296) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1118296
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H18BrN3O3/c21-15-3-7-17(8-4-15)24-20(26)18(19(25)22-24)13-14-1-5-16(6-2-14)23-9-11-27-12-10-23/h1-8,13H,9-12H2,(H,22,25)/b18-13+
InChIKeyFMJSHZYQFWYKTG-QGOAFFKASA-N
XLogP2.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 52.75
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione (CID 1118296) is (4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is FMJSHZYQFWYKTG-QGOAFFKASA-N. The full InChI is InChI=1S/C20H18BrN3O3/c21-15-3-7-17(8-4-15)24-20(26)18(19(25)22-24)13-14-1-5-16(6-2-14)23-9-11-27-12-10-23/h1-8,13H,9-12H2,(H,22,25)/b18-13+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 428.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1118296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).