4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol

C17H26N2O5 — CID 66593485

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.OCCOCCO
InChIInChI=1S/C13H16N2O2.C4H10O3/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-1-3-7-4-2-6/h4-8,11H,2-3,9H2,1H3,(H,14,16);5-6H,1-4H2
InChIKeyNGAFQRMBHHKAJT-UHFFFAOYSA-N
MW338.40 g/mol
LogP0.86
Rot. Bonds8

About 4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol

4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol (PubChem CID 66593485) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol
PubChem CID66593485
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.OCCOCCO
InChIInChI=1S/C13H16N2O2.C4H10O3/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-1-3-7-4-2-6/h4-8,11H,2-3,9H2,1H3,(H,14,16);5-6H,1-4H2
InChIKeyNGAFQRMBHHKAJT-UHFFFAOYSA-N
XLogP0.86
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;2-(2-hydroxyethoxy)ethanol?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol (CID 66593485) is 4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol is CCCCC1C(=O)NN(c2ccccc2)C1=O.OCCOCCO.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol?
The InChIKey is NGAFQRMBHHKAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C4H10O3/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;5-1-3-7-4-2-6/h4-8,11H,2-3,9H2,1H3,(H,14,16);5-6H,1-4H2.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol?
4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol has a molecular weight of 338.40 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione;2-(2-hydroxyethoxy)ethanol is sourced from PubChem (CID 66593485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).