4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione

C23H20N2O4S — CID 21123997

IUPAC4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1C(CCS(=O)c2ccc(O)cc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C23H20N2O4S/c26-19-11-13-20(14-12-19)30(29)16-15-21-22(27)24(17-7-3-1-4-8-17)25(23(21)28)18-9-5-2-6-10-18/h1-14,21,26H,15-16H2
InChIKeySAVSPYPVPBCSAE-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.50
Rot. Bonds6

About 4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione

4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 21123997) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID21123997
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1C(CCS(=O)c2ccc(O)cc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C23H20N2O4S/c26-19-11-13-20(14-12-19)30(29)16-15-21-22(27)24(17-7-3-1-4-8-17)25(23(21)28)18-9-5-2-6-10-18/h1-14,21,26H,15-16H2
InChIKeySAVSPYPVPBCSAE-UHFFFAOYSA-N
XLogP3.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione (CID 21123997) is 4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione is O=C1C(CCS(=O)c2ccc(O)cc2)C(=O)N(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is SAVSPYPVPBCSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c26-19-11-13-20(14-12-19)30(29)16-15-21-22(27)24(17-7-3-1-4-8-17)25(23(21)28)18-9-5-2-6-10-18/h1-14,21,26H,15-16H2.
What are the key properties of 4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione?
4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 420.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 21123997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).