4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate

C17H26N2O6 — CID 66639832

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate
SMILESCC(=O)OCCO.CCCCC1C(=O)NN(c2ccccc2)C1=O.O
InChIInChI=1S/C13H16N2O2.C4H8O3.H2O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-4(6)7-3-2-5;/h4-8,11H,2-3,9H2,1H3,(H,14,16);5H,2-3H2,1H3;1H2
InChIKeyZOWMCYOKYOLZNH-UHFFFAOYSA-N
MW354.40 g/mol
LogP0.59
Rot. Bonds6

About 4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate

4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate (PubChem CID 66639832) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate
PubChem CID66639832
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate
SMILESCC(=O)OCCO.CCCCC1C(=O)NN(c2ccccc2)C1=O.O
InChIInChI=1S/C13H16N2O2.C4H8O3.H2O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-4(6)7-3-2-5;/h4-8,11H,2-3,9H2,1H3,(H,14,16);5H,2-3H2,1H3;1H2
InChIKeyZOWMCYOKYOLZNH-UHFFFAOYSA-N
XLogP0.59
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-butyl-1-phenylpyrazolidine-3,5-dione;copper
CID 154984150
4-butyl-1-phenylpyrazolidine-3,5-dione;ethene
CID 70511969
4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane
CID 67646962
4-butyl-1-phenylpyrazolidine-3,5-dione;pentanedioic acid
CID 68646218
(E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 20832422
4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2,3-diethylbut-2-enedioic acid
CID 70186230
4-butyl-1-phenylpyrazolidine-3,5-dione;2,3-dihydroxybutanedioic acid
CID 23321611
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 175307489
4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethoxyethane;pentakis(prop-1-ene)
CID 67772046
4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid
CID 69043936
4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one
CID 67822109
4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 174806150

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate (CID 66639832) is 4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate is CC(=O)OCCO.CCCCC1C(=O)NN(c2ccccc2)C1=O.O.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate?
The InChIKey is ZOWMCYOKYOLZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C4H8O3.H2O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-4(6)7-3-2-5;/h4-8,11H,2-3,9H2,1H3,(H,14,16);5H,2-3H2,1H3;1H2.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate?
4-butyl-1-phenylpyrazolidine-3,5-dione;2-hydroxyethyl acetate;hydrate has a molecular weight of 354.40 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 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-hydroxyethyl acetate;hydrate is sourced from PubChem (CID 66639832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).