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

C18H14BrClFN3O2 — CID 1361392

IUPAC(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(/C=C2\C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1Br
InChIInChI=1S/C18H14BrClFN3O2/c1-23(2)16-6-3-10(8-13(16)19)7-12-17(25)22-24(18(12)26)11-4-5-15(21)14(20)9-11/h3-9H,1-2H3,(H,22,25)/b12-7+
InChIKeyGWAOFKBEWMJXJG-KPKJPENVSA-N
MW438.68 g/mol
LogP3.77
Rot. Bonds3

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

(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione (PubChem CID 1361392) has the molecular formula C18H14BrClFN3O2 and a molecular weight of 438.68 g/mol. Its IUPAC name is (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
PubChem CID1361392
Molecular FormulaC18H14BrClFN3O2
Molecular Weight438.68 g/mol
Exact Mass436.99
IUPAC Name(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(/C=C2\C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1Br
InChIInChI=1S/C18H14BrClFN3O2/c1-23(2)16-6-3-10(8-13(16)19)7-12-17(25)22-24(18(12)26)11-4-5-15(21)14(20)9-11/h3-9H,1-2H3,(H,22,25)/b12-7+
InChIKeyGWAOFKBEWMJXJG-KPKJPENVSA-N
XLogP3.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.68
LogP ≤ 53.77
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-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione (CID 1361392) is (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione is CN(C)c1ccc(/C=C2\C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1Br.
What is the InChIKey of (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione?
The InChIKey is GWAOFKBEWMJXJG-KPKJPENVSA-N. The full InChI is InChI=1S/C18H14BrClFN3O2/c1-23(2)16-6-3-10(8-13(16)19)7-12-17(25)22-24(18(12)26)11-4-5-15(21)14(20)9-11/h3-9H,1-2H3,(H,22,25)/b12-7+.
What are the key properties of (4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione?
(4E)-4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione has a molecular weight of 438.68 g/mol, XLogP of 3.77, 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-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1361392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).