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

C18H15BrFN3O2 — CID 1007281

IUPAC(4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1Br
InChIInChI=1S/C18H15BrFN3O2/c1-22(2)16-8-3-11(10-15(16)19)9-14-17(24)21-23(18(14)25)13-6-4-12(20)5-7-13/h3-10H,1-2H3,(H,21,24)/b14-9-
InChIKeyFTKSAPYNYFBPPM-ZROIWOOFSA-N
MW404.24 g/mol
LogP3.12
Rot. Bonds3

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

(4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione (PubChem CID 1007281) has the molecular formula C18H15BrFN3O2 and a molecular weight of 404.24 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
PubChem CID1007281
Molecular FormulaC18H15BrFN3O2
Molecular Weight404.24 g/mol
Exact Mass403.03
IUPAC Name(4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1Br
InChIInChI=1S/C18H15BrFN3O2/c1-22(2)16-8-3-11(10-15(16)19)9-14-17(24)21-23(18(14)25)13-6-4-12(20)5-7-13/h3-10H,1-2H3,(H,21,24)/b14-9-
InChIKeyFTKSAPYNYFBPPM-ZROIWOOFSA-N
XLogP3.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 53.12
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 (4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione (CID 1007281) is (4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione is CN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1Br.
What is the InChIKey of (4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The InChIKey is FTKSAPYNYFBPPM-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H15BrFN3O2/c1-22(2)16-8-3-11(10-15(16)19)9-14-17(24)21-23(18(14)25)13-6-4-12(20)5-7-13/h3-10H,1-2H3,(H,21,24)/b14-9-.
What are the key properties of (4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
(4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione has a molecular weight of 404.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1007281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).