S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C15H16N4O2S — CID 168705858

IUPACS-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(-c3cccnc3)nn2C)C1
InChIInChI=1S/C15H16N4O2S/c1-10(20)22-12-6-15(21)19(9-12)14-7-13(17-18(14)2)11-4-3-5-16-8-11/h3-5,7-8,12H,6,9H2,1-2H3
InChIKeyRMVFEIOADSRFFQ-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.87
Rot. Bonds3

About S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705858) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705858
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC NameS-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(-c3cccnc3)nn2C)C1
InChIInChI=1S/C15H16N4O2S/c1-10(20)22-12-6-15(21)19(9-12)14-7-13(17-18(14)2)11-4-3-5-16-8-11/h3-5,7-8,12H,6,9H2,1-2H3
InChIKeyRMVFEIOADSRFFQ-UHFFFAOYSA-N
XLogP1.87
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4063705
1-(4-Benzylpiperazin-1-YL)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)ethan-1-one
CID 9550766
N-[(4-Methylphenyl)methyl]-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
CID 16016774
N-[(2-Methylphenyl)methyl]-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
CID 16016776
4-[2-(1-Methyl-1H-pyrrol-2-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]-N-[(4-methylphenyl)methyl]butanamide
CID 16028839
N-(3-methylbenzyl)-4-[2-(1-methyl-1H-pyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]butanamide
CID 16028845
N-{[4-(Dimethylamino)phenyl]methyl}-4-[2-(1-methyl-1H-pyrrol-2-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028872
N-Butyl-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 22511697
N-[(4-Ethylphenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011784
N-[(3-Methylphenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011786
2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(pyridin-2-ylmethyl)acetamide
CID 3552939
2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(pyridin-3-ylmethyl)acetamide
CID 3552940

Frequently Asked Questions

What is the IUPAC name of S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705858) is S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(-c3cccnc3)nn2C)C1.
What is the InChIKey of S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RMVFEIOADSRFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-10(20)22-12-6-15(21)19(9-12)14-7-13(17-18(14)2)11-4-3-5-16-8-11/h3-5,7-8,12H,6,9H2,1-2H3.
What are the key properties of S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 316.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).