S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C13H19N3O2S — CID 168704356

IUPACS-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCCC(C)c1cc(N2CC(SC(C)=O)CC2=O)n[nH]1
InChIInChI=1S/C13H19N3O2S/c1-4-8(2)11-6-12(15-14-11)16-7-10(5-13(16)18)19-9(3)17/h6,8,10H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyUYEPSNDSBZOERP-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.31
Rot. Bonds4

About S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704356) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704356
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameS-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCCC(C)c1cc(N2CC(SC(C)=O)CC2=O)n[nH]1
InChIInChI=1S/C13H19N3O2S/c1-4-8(2)11-6-12(15-14-11)16-7-10(5-13(16)18)19-9(3)17/h6,8,10H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyUYEPSNDSBZOERP-UHFFFAOYSA-N
XLogP2.31
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-butan-2-yl-1H-pyrazol-3-yl)-4-ethenylpyrrolidin-2-one
CID 168683600
S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704355
S-[5-oxo-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
CID 168707045
S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate
CID 168704765
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707375
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
CID 168705901
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707102
S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704828
methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate
CID 168705111

Frequently Asked Questions

What is the IUPAC name of S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704356) is S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CCC(C)c1cc(N2CC(SC(C)=O)CC2=O)n[nH]1.
What is the InChIKey of S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is UYEPSNDSBZOERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-8(2)11-6-12(15-14-11)16-7-10(5-13(16)18)19-9(3)17/h6,8,10H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 281.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).