4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione

C32H36N4O4 — CID 175307489

IUPAC4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
SMILESCCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.CCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H20N2O2.C13H16N2O2/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;1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-13,17H,2-3,14H2,1H3;4-8,11H,2-3,9H2,1H3,(H,14,16)
InChIKeyYIYOYQFMJYOCAI-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.66
Rot. Bonds9

About 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione

4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione (PubChem CID 175307489) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
PubChem CID175307489
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
SMILESCCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.CCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H20N2O2.C13H16N2O2/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;1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-13,17H,2-3,14H2,1H3;4-8,11H,2-3,9H2,1H3,(H,14,16)
InChIKeyYIYOYQFMJYOCAI-UHFFFAOYSA-N
XLogP5.66
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.66
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;4-butyl-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione (CID 175307489) is 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione is CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.CCCCC1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione?
The InChIKey is YIYOYQFMJYOCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2.C13H16N2O2/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;1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-13,17H,2-3,14H2,1H3;4-8,11H,2-3,9H2,1H3,(H,14,16).
What are the key properties of 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione?
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione has a molecular weight of 540.66 g/mol, XLogP of 5.66, 9 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;4-butyl-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 175307489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).