1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one

C16H20N2O2 — CID 11277291

IUPAC1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one
SMILESC/C=C/C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-4-8-14(19)18-15(20)11-16(2,3)17(18)12-13-9-6-5-7-10-13/h4-10H,11-12H2,1-3H3/b8-4+
InChIKeyJMBNKBRBSBFTDF-XBXARRHUSA-N
MW272.35 g/mol
LogP2.52
Rot. Bonds3

About 1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one

1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one (PubChem CID 11277291) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one
PubChem CID11277291
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one
SMILESC/C=C/C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-4-8-14(19)18-15(20)11-16(2,3)17(18)12-13-9-6-5-7-10-13/h4-10H,11-12H2,1-3H3/b8-4+
InChIKeyJMBNKBRBSBFTDF-XBXARRHUSA-N
XLogP2.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.52
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

n-Benzoyl-n-(pyrrolidin-1-yl)benzamide
CID 229520
1H-Pyrrole-3-carboxamide, 2,5-dihydro-N-(phenylmethyl)-2,2,5,5-tetramethyl-, monohydrochloride
CID 3023131
1H-Pyrrole-3-carboxamide, 2,5-dihydro-N,2,2,5,5-pentamethyl-N-(phenylmethyl)-, monohydrochloride
CID 3023133
1H-Pyrrole-3-carboxamide, 2,5-dihydro-N-(3-((phenylmethyl)amino)propyl)-2,2,5,5-tetramethyl-,dihydrochloride
CID 24845275
N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
CID 3023132
N-benzyl-N,2,2,5,5-pentamethyl-1H-pyrrole-3-carboxamide
CID 3023134
N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
CID 24845276
N'-benzoyl-N-butyl-N'-tert-butylbenzohydrazide
CID 76320100
1-(1,2-Diphenylvinyl)-2-methyl-3,5-pyrazolidinedione
CID 5469827
1-Benzyl-3-ethylpyrrole-2,5-dione
CID 11550280
3-[acetyl(benzyl)amino]-N-methyl-N-[(2S)-pentan-2-yl]propanamide
CID 95156086
1-Tert-butyl-2-(4-fluoro-benzyl)-pyrazolidine-3,5-dione
CID 57434339

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one?
The IUPAC name of 1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one (CID 11277291) is 1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one.
What is the SMILES notation for 1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one?
The canonical SMILES for 1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one is C/C=C/C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one?
The InChIKey is JMBNKBRBSBFTDF-XBXARRHUSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-8-14(19)18-15(20)11-16(2,3)17(18)12-13-9-6-5-7-10-13/h4-10H,11-12H2,1-3H3/b8-4+.
What are the key properties of 1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one?
1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one has a molecular weight of 272.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(E)-but-2-enoyl]-5,5-dimethylpyrazolidin-3-one is sourced from PubChem (CID 11277291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).