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

C17H26N2O3 — CID 66586210

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC
InChIInChI=1S/C13H16N2O2.C4H10O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3
InChIKeyPBNPZSWTPWWWEJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.91
Rot. Bonds6

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

4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane (PubChem CID 66586210) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane
PubChem CID66586210
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC
InChIInChI=1S/C13H16N2O2.C4H10O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3
InChIKeyPBNPZSWTPWWWEJ-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
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-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane (CID 66586210) is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane is CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane?
The InChIKey is PBNPZSWTPWWWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C4H10O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane?
4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane has a molecular weight of 306.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane is sourced from PubChem (CID 66586210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).