3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C11H17N3O5S — CID 110703679

IUPAC3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCC1C(=O)NNC1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O5S/c1-14(7-4-5-20(18,19)6-7)9(15)3-2-8-10(16)12-13-11(8)17/h7-8H,2-6H2,1H3,(H,12,16)(H,13,17)
InChIKeyJZUWDJMQYNSPID-UHFFFAOYSA-N
MW303.34 g/mol
LogP-1.81
Rot. Bonds4

About 3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 110703679) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID110703679
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCC1C(=O)NNC1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O5S/c1-14(7-4-5-20(18,19)6-7)9(15)3-2-8-10(16)12-13-11(8)17/h7-8H,2-6H2,1H3,(H,12,16)(H,13,17)
InChIKeyJZUWDJMQYNSPID-UHFFFAOYSA-N
XLogP-1.81
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-1.81
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

N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[(2S)-oxolan-2-yl]propanamide
CID 94093395
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4974390
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152
3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110688958
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60849550
N-(1,1-dioxothiolan-3-yl)-2-(1H-imidazol-5-yl)-N-methylacetamide
CID 110684094
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 110703679) is 3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CN(C(=O)CCC1C(=O)NNC1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is JZUWDJMQYNSPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-14(7-4-5-20(18,19)6-7)9(15)3-2-8-10(16)12-13-11(8)17/h7-8H,2-6H2,1H3,(H,12,16)(H,13,17).
What are the key properties of 3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 303.34 g/mol, XLogP of -1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxopyrazolidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 110703679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).