1-benzyl-4-butylpyrazolidine-3,5-dione

C14H18N2O2 — CID 21492858

IUPAC1-benzyl-4-butylpyrazolidine-3,5-dione
SMILESCCCCC1C(=O)NN(Cc2ccccc2)C1=O
InChIInChI=1S/C14H18N2O2/c1-2-3-9-12-13(17)15-16(14(12)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,17)
InChIKeyMOXIRQYSMBHWPJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.87
Rot. Bonds5

About 1-benzyl-4-butylpyrazolidine-3,5-dione

1-benzyl-4-butylpyrazolidine-3,5-dione (PubChem CID 21492858) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-benzyl-4-butylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-benzyl-4-butylpyrazolidine-3,5-dione
PubChem CID21492858
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-benzyl-4-butylpyrazolidine-3,5-dione
SMILESCCCCC1C(=O)NN(Cc2ccccc2)C1=O
InChIInChI=1S/C14H18N2O2/c1-2-3-9-12-13(17)15-16(14(12)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,17)
InChIKeyMOXIRQYSMBHWPJ-UHFFFAOYSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
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

4-butyl-1-phenylpyrazolidine-3,5-dione;copper
CID 154984150
4-butyl-1-phenylpyrazolidine-3,5-dione;ethene
CID 70511969
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 175307489
1-benzyl-3-butyl-3H-indol-2-one
CID 134908411
(E)-but-2-enedioic acid;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 20832422
4-butyl-1-phenylpyrazolidine-3,5-dione;pentanedioic acid
CID 68646218
(5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6566015
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
1-benzyl-5-dodecylimidazolidine-2,4-dione
CID 57096374
4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 174806150
4-butyl-1-phenylpyrazolidine-3,5-dione;(Z)-2-hydroxybut-2-enedioic acid
CID 69043936

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-butylpyrazolidine-3,5-dione?
The IUPAC name of 1-benzyl-4-butylpyrazolidine-3,5-dione (CID 21492858) is 1-benzyl-4-butylpyrazolidine-3,5-dione.
What is the SMILES notation for 1-benzyl-4-butylpyrazolidine-3,5-dione?
The canonical SMILES for 1-benzyl-4-butylpyrazolidine-3,5-dione is CCCCC1C(=O)NN(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-4-butylpyrazolidine-3,5-dione?
The InChIKey is MOXIRQYSMBHWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-9-12-13(17)15-16(14(12)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,17).
What are the key properties of 1-benzyl-4-butylpyrazolidine-3,5-dione?
1-benzyl-4-butylpyrazolidine-3,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-butylpyrazolidine-3,5-dione is sourced from PubChem (CID 21492858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).