[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

C20H19ClN4O4S — CID 33497901

IUPAC[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cnn(Cc2ccccc2Cl)c1)NC(=O)NCCc1cccs1
InChIInChI=1S/C20H19ClN4O4S/c21-17-6-2-1-4-14(17)11-25-12-15(10-23-25)19(27)29-13-18(26)24-20(28)22-8-7-16-5-3-9-30-16/h1-6,9-10,12H,7-8,11,13H2,(H2,22,24,26,28)
InChIKeyZFURJGJBIRQHBG-UHFFFAOYSA-N
MW446.92 g/mol
LogP2.87
Rot. Bonds8

About [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 33497901) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID33497901
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cnn(Cc2ccccc2Cl)c1)NC(=O)NCCc1cccs1
InChIInChI=1S/C20H19ClN4O4S/c21-17-6-2-1-4-14(17)11-25-12-15(10-23-25)19(27)29-13-18(26)24-20(28)22-8-7-16-5-3-9-30-16/h1-6,9-10,12H,7-8,11,13H2,(H2,22,24,26,28)
InChIKeyZFURJGJBIRQHBG-UHFFFAOYSA-N
XLogP2.87
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 34380199
[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494892
[2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 42112516
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55384969
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 28562331
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55386197
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 27717102
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531108
[2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494605
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2,4,6-trimethylbenzoate
CID 55384222

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (CID 33497901) is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is O=C(COC(=O)c1cnn(Cc2ccccc2Cl)c1)NC(=O)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is ZFURJGJBIRQHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c21-17-6-2-1-4-14(17)11-25-12-15(10-23-25)19(27)29-13-18(26)24-20(28)22-8-7-16-5-3-9-30-16/h1-6,9-10,12H,7-8,11,13H2,(H2,22,24,26,28).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 446.92 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 33497901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).