(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C18H16BrN3O2 — CID 1219623

IUPAC(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCN(C)c1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1Br
InChIInChI=1S/C18H16BrN3O2/c1-21(2)16-9-8-12(11-15(16)19)10-14-17(23)20-22(18(14)24)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,20,23)/b14-10+
InChIKeyZLCSINPKWBYDTM-GXDHUFHOSA-N
MW386.25 g/mol
LogP2.98
Rot. Bonds3

About (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 1219623) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID1219623
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCN(C)c1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1Br
InChIInChI=1S/C18H16BrN3O2/c1-21(2)16-9-8-12(11-15(16)19)10-14-17(23)20-22(18(14)24)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,20,23)/b14-10+
InChIKeyZLCSINPKWBYDTM-GXDHUFHOSA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 1219623) is (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CN(C)c1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1Br.
What is the InChIKey of (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is ZLCSINPKWBYDTM-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-21(2)16-9-8-12(11-15(16)19)10-14-17(23)20-22(18(14)24)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,20,23)/b14-10+.
What are the key properties of (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 386.25 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 1219623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).