4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol

C23H31N3O3 — CID 3051928

IUPAC4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol
SMILESCCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.CN(C)CCO
InChIInChI=1S/C19H20N2O2.C4H11NO/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;1-5(2)3-4-6/h4-13,17H,2-3,14H2,1H3;6H,3-4H2,1-2H3
InChIKeyBRBNJZRSGQDYQW-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.33
Rot. Bonds7

About 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol

4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol (PubChem CID 3051928) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol.

Molecular Properties

Compound Name4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol
PubChem CID3051928
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol
SMILESCCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.CN(C)CCO
InChIInChI=1S/C19H20N2O2.C4H11NO/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;1-5(2)3-4-6/h4-13,17H,2-3,14H2,1H3;6H,3-4H2,1-2H3
InChIKeyBRBNJZRSGQDYQW-UHFFFAOYSA-N
XLogP3.33
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.33
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-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol?
The IUPAC name of 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol (CID 3051928) is 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol.
What is the SMILES notation for 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol?
The canonical SMILES for 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol is CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.CN(C)CCO.
What is the InChIKey of 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol?
The InChIKey is BRBNJZRSGQDYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2.C4H11NO/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;1-5(2)3-4-6/h4-13,17H,2-3,14H2,1H3;6H,3-4H2,1-2H3.
What are the key properties of 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol?
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol has a molecular weight of 397.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol is sourced from PubChem (CID 3051928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).