4-phenylpyrazolidine-3,5-dione

C9H8N2O2 — CID 600567

IUPAC4-phenylpyrazolidine-3,5-dione
SMILESO=C1NNC(=O)C1c1ccccc1
InChIInChI=1S/C9H8N2O2/c12-8-7(9(13)11-10-8)6-4-2-1-3-5-6/h1-5,7H,(H,10,12)(H,11,13)
InChIKeyLVPAFBQXTOAGDR-UHFFFAOYSA-N
MW176.18 g/mol
LogP-0.07
Rot. Bonds1

About 4-phenylpyrazolidine-3,5-dione

4-phenylpyrazolidine-3,5-dione (PubChem CID 600567) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 4-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-phenylpyrazolidine-3,5-dione
PubChem CID600567
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name4-phenylpyrazolidine-3,5-dione
SMILESO=C1NNC(=O)C1c1ccccc1
InChIInChI=1S/C9H8N2O2/c12-8-7(9(13)11-10-8)6-4-2-1-3-5-6/h1-5,7H,(H,10,12)(H,11,13)
InChIKeyLVPAFBQXTOAGDR-UHFFFAOYSA-N
XLogP-0.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-0.07
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 4-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-phenylpyrazolidine-3,5-dione (CID 600567) is 4-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-phenylpyrazolidine-3,5-dione is O=C1NNC(=O)C1c1ccccc1.
What is the InChIKey of 4-phenylpyrazolidine-3,5-dione?
The InChIKey is LVPAFBQXTOAGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-8-7(9(13)11-10-8)6-4-2-1-3-5-6/h1-5,7H,(H,10,12)(H,11,13).
What are the key properties of 4-phenylpyrazolidine-3,5-dione?
4-phenylpyrazolidine-3,5-dione has a molecular weight of 176.18 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 600567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).