4,4-diethyl-1-phenylpyrazolidine-3,5-dione

C13H16N2O2 — CID 3031300

IUPAC4,4-diethyl-1-phenylpyrazolidine-3,5-dione
SMILESCCC1(CC)C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C13H16N2O2/c1-3-13(4-2)11(16)14-15(12(13)17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,14,16)
InChIKeyMAGFGTMRZHCQFE-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.87
Rot. Bonds3

About 4,4-diethyl-1-phenylpyrazolidine-3,5-dione

4,4-diethyl-1-phenylpyrazolidine-3,5-dione (PubChem CID 3031300) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4,4-diethyl-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4,4-diethyl-1-phenylpyrazolidine-3,5-dione
PubChem CID3031300
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4,4-diethyl-1-phenylpyrazolidine-3,5-dione
SMILESCCC1(CC)C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C13H16N2O2/c1-3-13(4-2)11(16)14-15(12(13)17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,14,16)
InChIKeyMAGFGTMRZHCQFE-UHFFFAOYSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,4-diethyl-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4,4-diethyl-1-phenylpyrazolidine-3,5-dione (CID 3031300) is 4,4-diethyl-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4,4-diethyl-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4,4-diethyl-1-phenylpyrazolidine-3,5-dione is CCC1(CC)C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4,4-diethyl-1-phenylpyrazolidine-3,5-dione?
The InChIKey is MAGFGTMRZHCQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-13(4-2)11(16)14-15(12(13)17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 4,4-diethyl-1-phenylpyrazolidine-3,5-dione?
4,4-diethyl-1-phenylpyrazolidine-3,5-dione has a molecular weight of 232.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3031300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).