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

C19H16F3N3O2 — CID 1159277

IUPAC(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H16F3N3O2/c1-24(2)14-8-6-12(7-9-14)10-16-17(26)23-25(18(16)27)15-5-3-4-13(11-15)19(20,21)22/h3-11H,1-2H3,(H,23,26)/b16-10-
InChIKeySOYYYBMDIIRKCM-YBEGLDIGSA-N
MW375.35 g/mol
LogP3.23
Rot. Bonds3

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

(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione (PubChem CID 1159277) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
PubChem CID1159277
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H16F3N3O2/c1-24(2)14-8-6-12(7-9-14)10-16-17(26)23-25(18(16)27)15-5-3-4-13(11-15)19(20,21)22/h3-11H,1-2H3,(H,23,26)/b16-10-
InChIKeySOYYYBMDIIRKCM-YBEGLDIGSA-N
XLogP3.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.23
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-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione (CID 1159277) is (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is CN(C)c1ccc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The InChIKey is SOYYYBMDIIRKCM-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-24(2)14-8-6-12(7-9-14)10-16-17(26)23-25(18(16)27)15-5-3-4-13(11-15)19(20,21)22/h3-11H,1-2H3,(H,23,26)/b16-10-.
What are the key properties of (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione has a molecular weight of 375.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 1159277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).