4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate

C34H36N4O5S — CID 91566328

IUPAC4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate
SMILESCc1ccc(N2CC(C)C(=O)N2)cc1.Cc1ccc(OS(=O)(=O)c2ccc(N3NC(=O)C(C)C3c3ccccc3)cc2)cc1
InChIInChI=1S/C23H22N2O4S.C11H14N2O/c1-16-8-12-20(13-9-16)29-30(27,28)21-14-10-19(11-15-21)25-22(17(2)23(26)24-25)18-6-4-3-5-7-18;1-8-3-5-10(6-4-8)13-7-9(2)11(14)12-13/h3-15,17,22H,1-2H3,(H,24,26);3-6,9H,7H2,1-2H3,(H,12,14)
InChIKeySTENHZGPKGKZKY-UHFFFAOYSA-N
MW612.75 g/mol
LogP5.47
Rot. Bonds6

About 4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate

4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate (PubChem CID 91566328) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate
PubChem CID91566328
Molecular FormulaC34H36N4O5S
Molecular Weight612.75 g/mol
Exact Mass612.24
IUPAC Name4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate
SMILESCc1ccc(N2CC(C)C(=O)N2)cc1.Cc1ccc(OS(=O)(=O)c2ccc(N3NC(=O)C(C)C3c3ccccc3)cc2)cc1
InChIInChI=1S/C23H22N2O4S.C11H14N2O/c1-16-8-12-20(13-9-16)29-30(27,28)21-14-10-19(11-15-21)25-22(17(2)23(26)24-25)18-6-4-3-5-7-18;1-8-3-5-10(6-4-8)13-7-9(2)11(14)12-13/h3-15,17,22H,1-2H3,(H,24,26);3-6,9H,7H2,1-2H3,(H,12,14)
InChIKeySTENHZGPKGKZKY-UHFFFAOYSA-N
XLogP5.47
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate?
The IUPAC name of 4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate (CID 91566328) is 4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate is Cc1ccc(N2CC(C)C(=O)N2)cc1.Cc1ccc(OS(=O)(=O)c2ccc(N3NC(=O)C(C)C3c3ccccc3)cc2)cc1.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate?
The InChIKey is STENHZGPKGKZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S.C11H14N2O/c1-16-8-12-20(13-9-16)29-30(27,28)21-14-10-19(11-15-21)25-22(17(2)23(26)24-25)18-6-4-3-5-7-18;1-8-3-5-10(6-4-8)13-7-9(2)11(14)12-13/h3-15,17,22H,1-2H3,(H,24,26);3-6,9H,7H2,1-2H3,(H,12,14).
What are the key properties of 4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate?
4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate has a molecular weight of 612.75 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)pyrazolidin-3-one;(4-methylphenyl) 4-(4-methyl-3-oxo-5-phenylpyrazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 91566328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).