1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione

C13H20N2O2 — CID 67259415

IUPAC1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione
SMILESC=CCC1(CC=C)C(=O)N(CC)N(CC)C1=O
InChIInChI=1S/C13H20N2O2/c1-5-9-13(10-6-2)11(16)14(7-3)15(8-4)12(13)17/h5-6H,1-2,7-10H2,3-4H3
InChIKeyDAUMGOBCHKKGBE-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.75
Rot. Bonds6

About 1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione

1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione (PubChem CID 67259415) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione
PubChem CID67259415
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione
SMILESC=CCC1(CC=C)C(=O)N(CC)N(CC)C1=O
InChIInChI=1S/C13H20N2O2/c1-5-9-13(10-6-2)11(16)14(7-3)15(8-4)12(13)17/h5-6H,1-2,7-10H2,3-4H3
InChIKeyDAUMGOBCHKKGBE-UHFFFAOYSA-N
XLogP1.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione?
The IUPAC name of 1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione (CID 67259415) is 1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione?
The canonical SMILES for 1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione is C=CCC1(CC=C)C(=O)N(CC)N(CC)C1=O.
What is the InChIKey of 1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione?
The InChIKey is DAUMGOBCHKKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-9-13(10-6-2)11(16)14(7-3)15(8-4)12(13)17/h5-6H,1-2,7-10H2,3-4H3.
What are the key properties of 1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione?
1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione has a molecular weight of 236.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 67259415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).