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

C17H13BrN2O2 — CID 2253601

IUPAC(4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C\c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C17H13BrN2O2/c1-11-5-7-14(8-6-11)20-17(22)15(16(21)19-20)10-12-3-2-4-13(18)9-12/h2-10H,1H3,(H,19,21)/b15-10+
InChIKeyDMYJUXHACAFZLA-XNTDXEJSSA-N
MW357.21 g/mol
LogP3.22
Rot. Bonds2

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

(4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (PubChem CID 2253601) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is (4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
PubChem CID2253601
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name(4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C\c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C17H13BrN2O2/c1-11-5-7-14(8-6-11)20-17(22)15(16(21)19-20)10-12-3-2-4-13(18)9-12/h2-10H,1H3,(H,19,21)/b15-10+
InChIKeyDMYJUXHACAFZLA-XNTDXEJSSA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze (4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (CID 2253601) is (4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)/C(=C\c3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of (4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The InChIKey is DMYJUXHACAFZLA-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-11-5-7-14(8-6-11)20-17(22)15(16(21)19-20)10-12-3-2-4-13(18)9-12/h2-10H,1H3,(H,19,21)/b15-10+.
What are the key properties of (4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
(4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione has a molecular weight of 357.21 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2253601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).