4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione

C21H24N2O6S2 — CID 154289735

IUPAC4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione
SMILESCCCCC1C(=O)N(c2ccc(S(C)(=O)=O)cc2)N(c2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C21H24N2O6S2/c1-4-5-6-19-20(24)22(15-7-11-17(12-8-15)30(2,26)27)23(21(19)25)16-9-13-18(14-10-16)31(3,28)29/h7-14,19H,4-6H2,1-3H3
InChIKeyQITHIRYPSBQLLV-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.59
Rot. Bonds7

About 4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione

4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione (PubChem CID 154289735) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione
PubChem CID154289735
Molecular FormulaC21H24N2O6S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC Name4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione
SMILESCCCCC1C(=O)N(c2ccc(S(C)(=O)=O)cc2)N(c2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C21H24N2O6S2/c1-4-5-6-19-20(24)22(15-7-11-17(12-8-15)30(2,26)27)23(21(19)25)16-9-13-18(14-10-16)31(3,28)29/h7-14,19H,4-6H2,1-3H3
InChIKeyQITHIRYPSBQLLV-UHFFFAOYSA-N
XLogP2.59
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione (CID 154289735) is 4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione is CCCCC1C(=O)N(c2ccc(S(C)(=O)=O)cc2)N(c2ccc(S(C)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione?
The InChIKey is QITHIRYPSBQLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S2/c1-4-5-6-19-20(24)22(15-7-11-17(12-8-15)30(2,26)27)23(21(19)25)16-9-13-18(14-10-16)31(3,28)29/h7-14,19H,4-6H2,1-3H3.
What are the key properties of 4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione?
4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione has a molecular weight of 464.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,2-bis(4-methylsulfonylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 154289735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).