(4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione

C22H15F3N2O3 — CID 21216271

IUPAC(4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
SMILESCc1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1
InChIInChI=1S/C22H15F3N2O3/c1-13-5-7-14(8-6-13)19-10-9-17(30-19)12-18-20(28)26-27(21(18)29)16-4-2-3-15(11-16)22(23,24)25/h2-12H,1H3,(H,26,28)/b18-12-
InChIKeyXOPDUCWADDMUGY-PDGQHHTCSA-N
MW412.37 g/mol
LogP4.74
Rot. Bonds3

About (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione

(4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione (PubChem CID 21216271) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
PubChem CID21216271
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name(4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
SMILESCc1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1
InChIInChI=1S/C22H15F3N2O3/c1-13-5-7-14(8-6-13)19-10-9-17(30-19)12-18-20(28)26-27(21(18)29)16-4-2-3-15(11-16)22(23,24)25/h2-12H,1H3,(H,26,28)/b18-12-
InChIKeyXOPDUCWADDMUGY-PDGQHHTCSA-N
XLogP4.74
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione (CID 21216271) is (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is Cc1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1.
What is the InChIKey of (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The InChIKey is XOPDUCWADDMUGY-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c1-13-5-7-14(8-6-13)19-10-9-17(30-19)12-18-20(28)26-27(21(18)29)16-4-2-3-15(11-16)22(23,24)25/h2-12H,1H3,(H,26,28)/b18-12-.
What are the key properties of (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
(4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione has a molecular weight of 412.37 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 21216271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).