[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone

C16H19N3O3S2 — CID 50753476

IUPAC[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)N1CCCC1
InChIInChI=1S/C16H19N3O3S2/c20-16(18-6-1-2-7-18)13-10-14(15-4-3-8-23-15)19(17-13)12-5-9-24(21,22)11-12/h3-4,8,10,12H,1-2,5-7,9,11H2
InChIKeyGSZWEXUBYGRZFB-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.21
Rot. Bonds3

About [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone

[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 50753476) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID50753476
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)N1CCCC1
InChIInChI=1S/C16H19N3O3S2/c20-16(18-6-1-2-7-18)13-10-14(15-4-3-8-23-15)19(17-13)12-5-9-24(21,22)11-12/h3-4,8,10,12H,1-2,5-7,9,11H2
InChIKeyGSZWEXUBYGRZFB-UHFFFAOYSA-N
XLogP2.21
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 50753292
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone
CID 50753279
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 50753293
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone
CID 110309840
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
N-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662298
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 51662389
N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077751
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662325
1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 82302693
1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 50753353
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 42341820

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone (CID 50753476) is [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)N1CCCC1.
What is the InChIKey of [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GSZWEXUBYGRZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c20-16(18-6-1-2-7-18)13-10-14(15-4-3-8-23-15)19(17-13)12-5-9-24(21,22)11-12/h3-4,8,10,12H,1-2,5-7,9,11H2.
What are the key properties of [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone?
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 365.48 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50753476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).