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

C17H11F3N2O2 — CID 824107

IUPAC(4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)12-7-4-8-13(10-12)22-16(24)14(15(23)21-22)9-11-5-2-1-3-6-11/h1-10H,(H,21,23)/b14-9-
InChIKeyRUGYIKVYDGAVDT-ZROIWOOFSA-N
MW332.28 g/mol
LogP3.17
Rot. Bonds2

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

(4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione (PubChem CID 824107) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is (4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
PubChem CID824107
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name(4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)12-7-4-8-13(10-12)22-16(24)14(15(23)21-22)9-11-5-2-1-3-6-11/h1-10H,(H,21,23)/b14-9-
InChIKeyRUGYIKVYDGAVDT-ZROIWOOFSA-N
XLogP3.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione (CID 824107) is (4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is O=C1NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccccc1.
What is the InChIKey of (4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
The InChIKey is RUGYIKVYDGAVDT-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)12-7-4-8-13(10-12)22-16(24)14(15(23)21-22)9-11-5-2-1-3-6-11/h1-10H,(H,21,23)/b14-9-.
What are the key properties of (4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione?
(4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione has a molecular weight of 332.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 824107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).