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

C17H24N2O2 — CID 70511969

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;ethene
SMILESC=C.C=C.CCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C13H16N2O2.2C2H4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;2*1-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);2*1-2H2
InChIKeyJSPKPTNTDUXJMP-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.48
Rot. Bonds4

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

4-butyl-1-phenylpyrazolidine-3,5-dione;ethene (PubChem CID 70511969) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethene.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethene
PubChem CID70511969
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethene
SMILESC=C.C=C.CCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C13H16N2O2.2C2H4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;2*1-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);2*1-2H2
InChIKeyJSPKPTNTDUXJMP-UHFFFAOYSA-N
XLogP3.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.48
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethene?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethene (CID 70511969) is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethene.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethene?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethene is C=C.C=C.CCCCC1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethene?
The InChIKey is JSPKPTNTDUXJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.2C2H4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;2*1-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);2*1-2H2.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethene?
4-butyl-1-phenylpyrazolidine-3,5-dione;ethene has a molecular weight of 288.39 g/mol, XLogP of 3.48, 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;ethene is sourced from PubChem (CID 70511969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).