2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one

C21H24N2O2 — CID 101421866

IUPAC2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one
SMILESCCC1(CC)CC(=O)N(C(=O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C21H24N2O2/c1-3-21(4-2)15-19(24)23(20(25)18-13-9-6-10-14-18)22(21)16-17-11-7-5-8-12-17/h5-14H,3-4,15-16H2,1-2H3
InChIKeyWMAIJKABGHTIIQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.04
Rot. Bonds5

About 2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one

2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one (PubChem CID 101421866) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one.

Molecular Properties

Compound Name2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one
PubChem CID101421866
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one
SMILESCCC1(CC)CC(=O)N(C(=O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C21H24N2O2/c1-3-21(4-2)15-19(24)23(20(25)18-13-9-6-10-14-18)22(21)16-17-11-7-5-8-12-17/h5-14H,3-4,15-16H2,1-2H3
InChIKeyWMAIJKABGHTIIQ-UHFFFAOYSA-N
XLogP4.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-(cyclopentene-1-carbonyl)-5,5-dimethylpyrazolidin-3-one
CID 101428096
1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one
CID 11483054
ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate
CID 54576177
(2R)-1-benzyl-2-ethyl-4-oxopyrrolidine-2-carboxylic acid
CID 67741255
(2S,4S)-1-benzyl-2,4-diethylazetidine-2,4-dicarboxylate
CID 135393408
3-benzoyl-1-benzyl-2-tert-butylimidazolidin-4-one
CID 570264
[(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone
CID 101178309
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
(3S)-1-benzyl-3-ethyl-3-fluoroazetidin-2-one
CID 101455407
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
CID 11971389

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one?
The IUPAC name of 2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one (CID 101421866) is 2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one.
What is the SMILES notation for 2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one?
The canonical SMILES for 2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one is CCC1(CC)CC(=O)N(C(=O)c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one?
The InChIKey is WMAIJKABGHTIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-21(4-2)15-19(24)23(20(25)18-13-9-6-10-14-18)22(21)16-17-11-7-5-8-12-17/h5-14H,3-4,15-16H2,1-2H3.
What are the key properties of 2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one?
2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one has a molecular weight of 336.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one is sourced from PubChem (CID 101421866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).