1-ethylpyrazolidine-3,5-dione

C5H8N2O2 — CID 58454839

IUPAC1-ethylpyrazolidine-3,5-dione
SMILESCCN1NC(=O)CC1=O
InChIInChI=1S/C5H8N2O2/c1-2-7-5(9)3-4(8)6-7/h2-3H2,1H3,(H,6,8)
InChIKeyHEIWADZDYGSKRO-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.73
Rot. Bonds1

About 1-ethylpyrazolidine-3,5-dione

1-ethylpyrazolidine-3,5-dione (PubChem CID 58454839) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 1-ethylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-ethylpyrazolidine-3,5-dione
PubChem CID58454839
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name1-ethylpyrazolidine-3,5-dione
SMILESCCN1NC(=O)CC1=O
InChIInChI=1S/C5H8N2O2/c1-2-7-5(9)3-4(8)6-7/h2-3H2,1H3,(H,6,8)
InChIKeyHEIWADZDYGSKRO-UHFFFAOYSA-N
XLogP-0.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.73
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 1-ethylpyrazolidine-3,5-dione?
The IUPAC name of 1-ethylpyrazolidine-3,5-dione (CID 58454839) is 1-ethylpyrazolidine-3,5-dione.
What is the SMILES notation for 1-ethylpyrazolidine-3,5-dione?
The canonical SMILES for 1-ethylpyrazolidine-3,5-dione is CCN1NC(=O)CC1=O.
What is the InChIKey of 1-ethylpyrazolidine-3,5-dione?
The InChIKey is HEIWADZDYGSKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-2-7-5(9)3-4(8)6-7/h2-3H2,1H3,(H,6,8).
What are the key properties of 1-ethylpyrazolidine-3,5-dione?
1-ethylpyrazolidine-3,5-dione has a molecular weight of 128.13 g/mol, XLogP of -0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrazolidine-3,5-dione is sourced from PubChem (CID 58454839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).