[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate

C17H21N3O3S — CID 55561952

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)N2CCCC2c2cccs2)n[nH]1
InChIInChI=1S/C17H21N3O3S/c1-2-5-12-10-13(19-18-12)17(22)23-11-16(21)20-8-3-6-14(20)15-7-4-9-24-15/h4,7,9-10,14H,2-3,5-6,8,11H2,1H3,(H,18,19)
InChIKeyXHSLHDUMAYYWHA-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.94
Rot. Bonds6

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55561952) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55561952
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)N2CCCC2c2cccs2)n[nH]1
InChIInChI=1S/C17H21N3O3S/c1-2-5-12-10-13(19-18-12)17(22)23-11-16(21)20-8-3-6-14(20)15-7-4-9-24-15/h4,7,9-10,14H,2-3,5-6,8,11H2,1H3,(H,18,19)
InChIKeyXHSLHDUMAYYWHA-UHFFFAOYSA-N
XLogP2.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate (CID 55561952) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCC(=O)N2CCCC2c2cccs2)n[nH]1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is XHSLHDUMAYYWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-5-12-10-13(19-18-12)17(22)23-11-16(21)20-8-3-6-14(20)15-7-4-9-24-15/h4,7,9-10,14H,2-3,5-6,8,11H2,1H3,(H,18,19).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55561952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).