1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one

C17H22N2O2 — CID 11483054

IUPAC1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one
SMILESCC/C=C/C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-4-5-11-15(20)19-16(21)12-17(2,3)18(19)13-14-9-7-6-8-10-14/h5-11H,4,12-13H2,1-3H3/b11-5+
InChIKeyURPBFKGBVDGZCT-VZUCSPMQSA-N
MW286.38 g/mol
LogP2.91
Rot. Bonds4

About 1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one

1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one (PubChem CID 11483054) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one.

Molecular Properties

Compound Name1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one
PubChem CID11483054
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one
SMILESCC/C=C/C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-4-5-11-15(20)19-16(21)12-17(2,3)18(19)13-14-9-7-6-8-10-14/h5-11H,4,12-13H2,1-3H3/b11-5+
InChIKeyURPBFKGBVDGZCT-VZUCSPMQSA-N
XLogP2.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-(cyclopentene-1-carbonyl)-5,5-dimethylpyrazolidin-3-one
CID 101428096
2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one
CID 101421866
1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one
CID 25212904
ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate
CID 54576177
1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one
CID 25213388
1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one
CID 25216316
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
3-[(E)-pent-2-enoyl]-1,3-oxazolidin-2-one;toluene
CID 142842352
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
(3R)-1-benzyl-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 102187715
(Z)-1-phenylpent-2-en-1-one
CID 91998885

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one?
The IUPAC name of 1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one (CID 11483054) is 1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one.
What is the SMILES notation for 1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one?
The canonical SMILES for 1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one is CC/C=C/C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one?
The InChIKey is URPBFKGBVDGZCT-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-5-11-15(20)19-16(21)12-17(2,3)18(19)13-14-9-7-6-8-10-14/h5-11H,4,12-13H2,1-3H3/b11-5+.
What are the key properties of 1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one?
1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one has a molecular weight of 286.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one is sourced from PubChem (CID 11483054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).