4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione

C19H18N2O3 — CID 69247238

IUPAC4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione
SMILESCCCC(=O)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C19H18N2O3/c1-2-9-16(22)17-18(23)20(14-10-5-3-6-11-14)21(19(17)24)15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3
InChIKeyCYMACLCYSZCRBQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.97
Rot. Bonds5

About 4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione

4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 69247238) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID69247238
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione
SMILESCCCC(=O)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C19H18N2O3/c1-2-9-16(22)17-18(23)20(14-10-5-3-6-11-14)21(19(17)24)15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3
InChIKeyCYMACLCYSZCRBQ-UHFFFAOYSA-N
XLogP2.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butanoyl-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione (CID 69247238) is 4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione is CCCC(=O)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is CYMACLCYSZCRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-2-9-16(22)17-18(23)20(14-10-5-3-6-11-14)21(19(17)24)15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3.
What are the key properties of 4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione?
4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 322.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 69247238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).