S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate

C12H17N3O2S — CID 168667659

IUPACS-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCc2cn[nH]c2)C1
InChIInChI=1S/C12H17N3O2S/c1-9(16)18-8-11-4-12(17)15(7-11)3-2-10-5-13-14-6-10/h5-6,11H,2-4,7-8H2,1H3,(H,13,14)
InChIKeyLDXBKYFDTUBVQD-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.08
Rot. Bonds5

About S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate

S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667659) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667659
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameS-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCc2cn[nH]c2)C1
InChIInChI=1S/C12H17N3O2S/c1-9(16)18-8-11-4-12(17)15(7-11)3-2-10-5-13-14-6-10/h5-6,11H,2-4,7-8H2,1H3,(H,13,14)
InChIKeyLDXBKYFDTUBVQD-UHFFFAOYSA-N
XLogP1.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate (CID 168667659) is S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CCc2cn[nH]c2)C1.
What is the InChIKey of S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is LDXBKYFDTUBVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(16)18-8-11-4-12(17)15(7-11)3-2-10-5-13-14-6-10/h5-6,11H,2-4,7-8H2,1H3,(H,13,14).
What are the key properties of S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 267.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).