[2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C20H20N4O4S — CID 7841171

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCCCNC(=O)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H20N4O4S/c1-2-10-21-20(27)22-17(25)13-28-19(26)15-12-24(14-7-4-3-5-8-14)23-18(15)16-9-6-11-29-16/h3-9,11-12H,2,10,13H2,1H3,(H2,21,22,25,27)
InChIKeyYBLOAUVFMKZKNU-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.99
Rot. Bonds7

About [2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

[2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 7841171) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID7841171
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCCCNC(=O)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H20N4O4S/c1-2-10-21-20(27)22-17(25)13-28-19(26)15-12-24(14-7-4-3-5-8-14)23-18(15)16-9-6-11-29-16/h3-9,11-12H,2,10,13H2,1H3,(H2,21,22,25,27)
InChIKeyYBLOAUVFMKZKNU-UHFFFAOYSA-N
XLogP2.99
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 7841171) is [2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is CCCNC(=O)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is YBLOAUVFMKZKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-2-10-21-20(27)22-17(25)13-28-19(26)15-12-24(14-7-4-3-5-8-14)23-18(15)16-9-6-11-29-16/h3-9,11-12H,2,10,13H2,1H3,(H2,21,22,25,27).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 7841171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).