S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C11H15N3O2S — CID 168705604

IUPACS-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cnn(C)c2C)C1
InChIInChI=1S/C11H15N3O2S/c1-7-10(5-12-13(7)3)14-6-9(4-11(14)16)17-8(2)15/h5,9H,4,6H2,1-3H3
InChIKeyRQTMXZXOJAAYTE-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.11
Rot. Bonds2

About S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705604) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705604
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC NameS-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cnn(C)c2C)C1
InChIInChI=1S/C11H15N3O2S/c1-7-10(5-12-13(7)3)14-6-9(4-11(14)16)17-8(2)15/h5,9H,4,6H2,1-3H3
InChIKeyRQTMXZXOJAAYTE-UHFFFAOYSA-N
XLogP1.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705882
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(5-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705434
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705721
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521
S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705724
S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
CID 168705901
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705828
S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate
CID 168704765

Frequently Asked Questions

What is the IUPAC name of S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705604) is S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cnn(C)c2C)C1.
What is the InChIKey of S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RQTMXZXOJAAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7-10(5-12-13(7)3)14-6-9(4-11(14)16)17-8(2)15/h5,9H,4,6H2,1-3H3.
What are the key properties of S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 253.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).