(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione

C19H15F3N2O4 — CID 1205096

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
SMILESCOc1ccc(/C=C2\C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc1OC
InChIInChI=1S/C19H15F3N2O4/c1-27-15-7-6-11(9-16(15)28-2)8-14-17(25)23-24(18(14)26)13-5-3-4-12(10-13)19(20,21)22/h3-10H,1-2H3,(H,23,25)/b14-8+
InChIKeyJPUOOFFOCQQDJL-RIYZIHGNSA-N
MW392.33 g/mol
LogP3.18
Rot. Bonds4

About (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione (PubChem CID 1205096) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
PubChem CID1205096
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
SMILESCOc1ccc(/C=C2\C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc1OC
InChIInChI=1S/C19H15F3N2O4/c1-27-15-7-6-11(9-16(15)28-2)8-14-17(25)23-24(18(14)26)13-5-3-4-12(10-13)19(20,21)22/h3-10H,1-2H3,(H,23,25)/b14-8+
InChIKeyJPUOOFFOCQQDJL-RIYZIHGNSA-N
XLogP3.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione (CID 1205096) is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is COc1ccc(/C=C2\C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The InChIKey is JPUOOFFOCQQDJL-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c1-27-15-7-6-11(9-16(15)28-2)8-14-17(25)23-24(18(14)26)13-5-3-4-12(10-13)19(20,21)22/h3-10H,1-2H3,(H,23,25)/b14-8+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione has a molecular weight of 392.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 1205096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).