pyrazolidine-3,5-dione

C3H4N2O2 — CID 4295838

IUPACpyrazolidine-3,5-dione
SMILESO=C1CC(=O)NN1
InChIInChI=1S/C3H4N2O2/c6-2-1-3(7)5-4-2/h1H2,(H,4,6)(H,5,7)
InChIKeyDNTVKOMHCDKATN-UHFFFAOYSA-N
MW100.08 g/mol
LogP-1.46
Rot. Bonds

About pyrazolidine-3,5-dione

pyrazolidine-3,5-dione (PubChem CID 4295838) has the molecular formula C3H4N2O2 and a molecular weight of 100.08 g/mol. Its IUPAC name is pyrazolidine-3,5-dione.

Molecular Properties

Compound Namepyrazolidine-3,5-dione
PubChem CID4295838
Molecular FormulaC3H4N2O2
Molecular Weight100.08 g/mol
Exact Mass100.03
IUPAC Namepyrazolidine-3,5-dione
SMILESO=C1CC(=O)NN1
InChIInChI=1S/C3H4N2O2/c6-2-1-3(7)5-4-2/h1H2,(H,4,6)(H,5,7)
InChIKeyDNTVKOMHCDKATN-UHFFFAOYSA-N
XLogP-1.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.08
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
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 pyrazolidine-3,5-dione?
The IUPAC name of pyrazolidine-3,5-dione (CID 4295838) is pyrazolidine-3,5-dione.
What is the SMILES notation for pyrazolidine-3,5-dione?
The canonical SMILES for pyrazolidine-3,5-dione is O=C1CC(=O)NN1.
What is the InChIKey of pyrazolidine-3,5-dione?
The InChIKey is DNTVKOMHCDKATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O2/c6-2-1-3(7)5-4-2/h1H2,(H,4,6)(H,5,7).
What are the key properties of pyrazolidine-3,5-dione?
pyrazolidine-3,5-dione has a molecular weight of 100.08 g/mol, XLogP of -1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazolidine-3,5-dione is sourced from PubChem (CID 4295838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).