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

C18H17N3O3S — CID 17410876

IUPAC[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESCC(NC(=O)COC(=O)c1cc(-c2ccccc2)n[nH]1)c1cccs1
InChIInChI=1S/C18H17N3O3S/c1-12(16-8-5-9-25-16)19-17(22)11-24-18(23)15-10-14(20-21-15)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyJENAZWOKHDMVTE-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.17
Rot. Bonds6

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

[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 17410876) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID17410876
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESCC(NC(=O)COC(=O)c1cc(-c2ccccc2)n[nH]1)c1cccs1
InChIInChI=1S/C18H17N3O3S/c1-12(16-8-5-9-25-16)19-17(22)11-24-18(23)15-10-14(20-21-15)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyJENAZWOKHDMVTE-UHFFFAOYSA-N
XLogP3.17
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate (CID 17410876) is [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate is CC(NC(=O)COC(=O)c1cc(-c2ccccc2)n[nH]1)c1cccs1.
What is the InChIKey of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is JENAZWOKHDMVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-12(16-8-5-9-25-16)19-17(22)11-24-18(23)15-10-14(20-21-15)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 17410876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).