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

C15H19N3O3S — CID 55531405

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)NCCc2cccs2)n[nH]1
InChIInChI=1S/C15H19N3O3S/c1-2-4-11-9-13(18-17-11)15(20)21-10-14(19)16-7-6-12-5-3-8-22-12/h3,5,8-9H,2,4,6-7,10H2,1H3,(H,16,19)(H,17,18)
InChIKeyQOHZDYWCLWZRMF-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.94
Rot. Bonds8

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

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55531405) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55531405
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)NCCc2cccs2)n[nH]1
InChIInChI=1S/C15H19N3O3S/c1-2-4-11-9-13(18-17-11)15(20)21-10-14(19)16-7-6-12-5-3-8-22-12/h3,5,8-9H,2,4,6-7,10H2,1H3,(H,16,19)(H,17,18)
InChIKeyQOHZDYWCLWZRMF-UHFFFAOYSA-N
XLogP1.94
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate (CID 55531405) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCC(=O)NCCc2cccs2)n[nH]1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is QOHZDYWCLWZRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-4-11-9-13(18-17-11)15(20)21-10-14(19)16-7-6-12-5-3-8-22-12/h3,5,8-9H,2,4,6-7,10H2,1H3,(H,16,19)(H,17,18).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55531405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).