4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione

C23H19FN2O3S — CID 15001723

IUPAC4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1N(c2ccccc2)N(c2ccccc2)C(=O)C1(F)CCS(=O)c1ccccc1
InChIInChI=1S/C23H19FN2O3S/c24-23(16-17-30(29)20-14-8-3-9-15-20)21(27)25(18-10-4-1-5-11-18)26(22(23)28)19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeyPSTJGULOGRJVOD-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.89
Rot. Bonds6

About 4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione

4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 15001723) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID15001723
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1N(c2ccccc2)N(c2ccccc2)C(=O)C1(F)CCS(=O)c1ccccc1
InChIInChI=1S/C23H19FN2O3S/c24-23(16-17-30(29)20-14-8-3-9-15-20)21(27)25(18-10-4-1-5-11-18)26(22(23)28)19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeyPSTJGULOGRJVOD-UHFFFAOYSA-N
XLogP3.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione (CID 15001723) is 4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione is O=C1N(c2ccccc2)N(c2ccccc2)C(=O)C1(F)CCS(=O)c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is PSTJGULOGRJVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c24-23(16-17-30(29)20-14-8-3-9-15-20)21(27)25(18-10-4-1-5-11-18)26(22(23)28)19-12-6-2-7-13-19/h1-15H,16-17H2.
What are the key properties of 4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione?
4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 422.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfinyl)ethyl]-4-fluoro-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 15001723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).