(4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione

C16H11FN2O3 — CID 839800

IUPAC(4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(O)c1
InChIInChI=1S/C16H11FN2O3/c17-11-4-6-12(7-5-11)19-16(22)14(15(21)18-19)9-10-2-1-3-13(20)8-10/h1-9,20H,(H,18,21)/b14-9+
InChIKeyNYINLKJBYCEJAT-NTEUORMPSA-N
MW298.27 g/mol
LogP1.99
Rot. Bonds2

About (4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione

(4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 839800) has the molecular formula C16H11FN2O3 and a molecular weight of 298.27 g/mol. Its IUPAC name is (4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID839800
Molecular FormulaC16H11FN2O3
Molecular Weight298.27 g/mol
Exact Mass298.08
IUPAC Name(4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(O)c1
InChIInChI=1S/C16H11FN2O3/c17-11-4-6-12(7-5-11)19-16(22)14(15(21)18-19)9-10-2-1-3-13(20)8-10/h1-9,20H,(H,18,21)/b14-9+
InChIKeyNYINLKJBYCEJAT-NTEUORMPSA-N
XLogP1.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 839800) is (4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(O)c1.
What is the InChIKey of (4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is NYINLKJBYCEJAT-NTEUORMPSA-N. The full InChI is InChI=1S/C16H11FN2O3/c17-11-4-6-12(7-5-11)19-16(22)14(15(21)18-19)9-10-2-1-3-13(20)8-10/h1-9,20H,(H,18,21)/b14-9+.
What are the key properties of (4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 298.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 839800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).