S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H19N3O2S — CID 168667461

IUPACS-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(C3CC3)nn2C)C1
InChIInChI=1S/C14H19N3O2S/c1-9(18)20-8-10-5-14(19)17(7-10)13-6-12(11-3-4-11)15-16(13)2/h6,10-11H,3-5,7-8H2,1-2H3
InChIKeyINHFAGCLZVQJDB-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.93
Rot. Bonds4

About S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667461) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667461
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameS-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(C3CC3)nn2C)C1
InChIInChI=1S/C14H19N3O2S/c1-9(18)20-8-10-5-14(19)17(7-10)13-6-12(11-3-4-11)15-16(13)2/h6,10-11H,3-5,7-8H2,1-2H3
InChIKeyINHFAGCLZVQJDB-UHFFFAOYSA-N
XLogP1.93
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667461) is S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cc(C3CC3)nn2C)C1.
What is the InChIKey of S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is INHFAGCLZVQJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9(18)20-8-10-5-14(19)17(7-10)13-6-12(11-3-4-11)15-16(13)2/h6,10-11H,3-5,7-8H2,1-2H3.
What are the key properties of S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 293.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).