4-butyl-1-phenylpyrazolidine-3,5-dione

C13H16N2O2 — CID 16639

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IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)
InChIKeyREOJLIXKJWXUGB-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.87
Rot. Bonds4

About 4-butyl-1-phenylpyrazolidine-3,5-dione

4-butyl-1-phenylpyrazolidine-3,5-dione (PubChem CID 16639) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione
PubChem CID16639
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)
InChIKeyREOJLIXKJWXUGB-UHFFFAOYSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.87
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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Related Compounds

Phenylbutazone
CID 4781
Phenidone
CID 7090
Kebuzone
CID 3824
Feprazone
CID 35455
4-Methyl-1-phenylpyrazolidin-3-one
CID 98282
Dimezone
CID 75861
4,4-Diethyl-1-phenyl-3,5-pyrazolidinedione
CID 3031300
3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-, compd. with piperazine (1:1)
CID 78682
1-Phenylpyrazolidine-3,5-dione
CID 268117
5-Methyl-1-phenyl-3-pyrazolidinone
CID 4414330
4-Methoxymethyl-1-phenyl-pyrazolidin-3-one
CID 14840370
1-(4-Methylphenyl)pyrazolidin-3-one
CID 1913485

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione (CID 16639) is 4-butyl-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione is CCCCC1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione?
The InChIKey is REOJLIXKJWXUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16).
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione?
4-butyl-1-phenylpyrazolidine-3,5-dione has a molecular weight of 232.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 16639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).