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

C11H15N3O2S — CID 168706066

IUPACS-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCc2cn[nH]c2)C1
InChIInChI=1S/C11H15N3O2S/c1-8(15)17-10-4-11(16)14(7-10)3-2-9-5-12-13-6-9/h5-6,10H,2-4,7H2,1H3,(H,12,13)
InChIKeyNDLSQPWWKGQBSS-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.83
Rot. Bonds4

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

S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate (PubChem CID 168706066) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate
PubChem CID168706066
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC NameS-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCc2cn[nH]c2)C1
InChIInChI=1S/C11H15N3O2S/c1-8(15)17-10-4-11(16)14(7-10)3-2-9-5-12-13-6-9/h5-6,10H,2-4,7H2,1H3,(H,12,13)
InChIKeyNDLSQPWWKGQBSS-UHFFFAOYSA-N
XLogP0.83
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.83
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

S-[5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706065
4-(hydroxymethyl)-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-2-one
CID 168663095
S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705313
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706074
S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168705187
S-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705649
S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706051
S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004
S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704681
S-[1-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704820
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate (CID 168706066) is S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(CCc2cn[nH]c2)C1.
What is the InChIKey of S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate?
The InChIKey is NDLSQPWWKGQBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-8(15)17-10-4-11(16)14(7-10)3-2-9-5-12-13-6-9/h5-6,10H,2-4,7H2,1H3,(H,12,13).
What are the key properties of S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate has a molecular weight of 253.33 g/mol, XLogP of 0.83, 4 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] ethanethioate is sourced from PubChem (CID 168706066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).