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

C18H17N3O3S — CID 17410862

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)n[nH]1)NCCc1cccs1
InChIInChI=1S/C18H17N3O3S/c22-17(19-9-8-14-7-4-10-25-14)12-24-18(23)16-11-15(20-21-16)13-5-2-1-3-6-13/h1-7,10-11H,8-9,12H2,(H,19,22)(H,20,21)
InChIKeyJCDCKXOPAFTNNX-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.65
Rot. Bonds7

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

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 17410862) 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] 3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID17410862
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)n[nH]1)NCCc1cccs1
InChIInChI=1S/C18H17N3O3S/c22-17(19-9-8-14-7-4-10-25-14)12-24-18(23)16-11-15(20-21-16)13-5-2-1-3-6-13/h1-7,10-11H,8-9,12H2,(H,19,22)(H,20,21)
InChIKeyJCDCKXOPAFTNNX-UHFFFAOYSA-N
XLogP2.65
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503838
(2-Amino-2-oxoethyl) 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate
CID 2575240
2-((1,1-Dioxidotetrahydrothiophen-3-yl)(ethyl)amino)-2-oxoethyl 1H-indazole-3-carboxylate
CID 4011795
Methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 24687951
2-((1,1-Dioxidotetrahydrothiophen-3-yl)(methyl)amino)-2-oxoethyl 1H-indazole-3-carboxylate
CID 4618137
Ethyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 24686217
ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate
CID 71716106
benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90677844
(R)-1'-{[3-(2-thienyl)-5-pyrazolyl]carbonyl}-3H-spiro[isobenzofuran-1,3'-piperidin]-3-one
CID 99983761
Ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-YL]-1H-pyrazole-3-carboxylate
CID 46097684
[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 70729636
5-cyclohexyl-N-[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]thiophene-3-carboxamide
CID 164630111

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate (CID 17410862) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2ccccc2)n[nH]1)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is JCDCKXOPAFTNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-17(19-9-8-14-7-4-10-25-14)12-24-18(23)16-11-15(20-21-16)13-5-2-1-3-6-13/h1-7,10-11H,8-9,12H2,(H,19,22)(H,20,21).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 2.65, 7 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] 3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 17410862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).