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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Related Compounds

[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676299
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666589
S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667466
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[1-(4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667379
S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668754

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).