(4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione

C18H16BrN3O2 — CID 1159230

IUPAC(4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C18H16BrN3O2/c1-21(2)14-7-3-12(4-8-14)11-16-17(23)20-22(18(16)24)15-9-5-13(19)6-10-15/h3-11H,1-2H3,(H,20,23)/b16-11-
InChIKeyDTLJOSDLAPXGLZ-WJDWOHSUSA-N
MW386.25 g/mol
LogP2.98
Rot. Bonds3

About (4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione

(4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 1159230) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is (4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID1159230
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name(4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C18H16BrN3O2/c1-21(2)14-7-3-12(4-8-14)11-16-17(23)20-22(18(16)24)15-9-5-13(19)6-10-15/h3-11H,1-2H3,(H,20,23)/b16-11-
InChIKeyDTLJOSDLAPXGLZ-WJDWOHSUSA-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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Related Compounds

4-Benzylidene-1-phenyl-pyrazolidine-3,5-dione
CID 834001
1-(4-Bromophenyl)-4-(1-methylpropylidene)-3,5-pyrazolidinedione
CID 686135
N-(4-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2901155
4-Benzyliden-1-phenyl-3,5-dioxopyrazolidine
CID 316119
4-Benzylidene-1-(3-bromo-phenyl)-pyrazolidine-3,5-dione
CID 696240
(4E)-4-[(3-bromophenyl)methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 1238501
(4Z)-1-(3-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1921067
4-(4-Bromobenzylidene)-1-phenylpyrazolidine-3,5-dione
CID 5286125
4-(4-Fluorobenzylidene)-1-(4-methylphenyl)-3,5-pyrazolidinedione
CID 1780341
4-{[4-(Dimethylamino)phenyl]methylene}-1-[3-(trifluoromethyl)phenyl]-1,2-diazo lidine-3,5-dione
CID 1159277
(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
CID 1361392
(4E)-4-[(4-fluorophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 1780338

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione (CID 1159230) is (4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione is CN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of (4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is DTLJOSDLAPXGLZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-21(2)14-7-3-12(4-8-14)11-16-17(23)20-22(18(16)24)15-9-5-13(19)6-10-15/h3-11H,1-2H3,(H,20,23)/b16-11-.
What are the key properties of (4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-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 (4Z)-1-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1159230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).