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

C17H15N3O3S — CID 40661173

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)n[nH]1)NCc1cccs1
InChIInChI=1S/C17H15N3O3S/c21-16(18-10-13-7-4-8-24-13)11-23-17(22)15-9-14(19-20-15)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,18,21)(H,19,20)
InChIKeyBJPDSROKNGAGGB-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.61
Rot. Bonds6

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 40661173) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID40661173
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)n[nH]1)NCc1cccs1
InChIInChI=1S/C17H15N3O3S/c21-16(18-10-13-7-4-8-24-13)11-23-17(22)15-9-14(19-20-15)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,18,21)(H,19,20)
InChIKeyBJPDSROKNGAGGB-UHFFFAOYSA-N
XLogP2.61
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate (CID 40661173) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2ccccc2)n[nH]1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is BJPDSROKNGAGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-16(18-10-13-7-4-8-24-13)11-23-17(22)15-9-14(19-20-15)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,18,21)(H,19,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 40661173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).