[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate

C18H17N3O3S — CID 8956273

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(-n2cccn2)cc1)NCCc1cccs1
InChIInChI=1S/C18H17N3O3S/c22-17(19-10-8-16-3-1-12-25-16)13-24-18(23)14-4-6-15(7-5-14)21-11-2-9-20-21/h1-7,9,11-12H,8,10,13H2,(H,19,22)
InChIKeyUZMKMMQYXDEQMY-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.45
Rot. Bonds7

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate (PubChem CID 8956273) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate
PubChem CID8956273
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(-n2cccn2)cc1)NCCc1cccs1
InChIInChI=1S/C18H17N3O3S/c22-17(19-10-8-16-3-1-12-25-16)13-24-18(23)14-4-6-15(7-5-14)21-11-2-9-20-21/h1-7,9,11-12H,8,10,13H2,(H,19,22)
InChIKeyUZMKMMQYXDEQMY-UHFFFAOYSA-N
XLogP2.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553069
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate
CID 8952047
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 55522584
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735138
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] naphthalene-1-carboxylate
CID 8936148
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 8864600
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
CID 8866793
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 7603968
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
CID 7778581
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-fluorobenzoate
CID 8861273
1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111039657

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate (CID 8956273) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate is O=C(COC(=O)c1ccc(-n2cccn2)cc1)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate?
The InChIKey is UZMKMMQYXDEQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-17(19-10-8-16-3-1-12-25-16)13-24-18(23)14-4-6-15(7-5-14)21-11-2-9-20-21/h1-7,9,11-12H,8,10,13H2,(H,19,22).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate has a molecular weight of 355.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 8956273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).