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

C17H13BrN2O3 — CID 1360867

IUPAC(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C17H13BrN2O3/c1-23-14-4-2-3-11(9-14)10-15-16(21)19-20(17(15)22)13-7-5-12(18)6-8-13/h2-10H,1H3,(H,19,21)/b15-10+
InChIKeyZWRDCWQFOJXTAI-XNTDXEJSSA-N
MW373.21 g/mol
LogP2.92
Rot. Bonds3

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

(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1360867) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1360867
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C17H13BrN2O3/c1-23-14-4-2-3-11(9-14)10-15-16(21)19-20(17(15)22)13-7-5-12(18)6-8-13/h2-10H,1H3,(H,19,21)/b15-10+
InChIKeyZWRDCWQFOJXTAI-XNTDXEJSSA-N
XLogP2.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 695134
(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1159268
(4Z)-4-[(3-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414045
(4Z)-1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1368227
1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2850457
(5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344347
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 3116479
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5183549
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
CID 44591835
(4Z)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 839801
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 2248997

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 1360867) is (4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1cccc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)c1.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is ZWRDCWQFOJXTAI-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-23-14-4-2-3-11(9-14)10-15-16(21)19-20(17(15)22)13-7-5-12(18)6-8-13/h2-10H,1H3,(H,19,21)/b15-10+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 373.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1360867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).