[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C24H21N3O5S — CID 16530567

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1OC
InChIInChI=1S/C24H21N3O5S/c1-30-19-11-10-16(13-20(19)31-2)25-22(28)15-32-24(29)18-14-27(17-7-4-3-5-8-17)26-23(18)21-9-6-12-33-21/h3-14H,15H2,1-2H3,(H,25,28)
InChIKeyMGFJKSUXDCDXJH-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.41
Rot. Bonds8

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 16530567) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID16530567
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1OC
InChIInChI=1S/C24H21N3O5S/c1-30-19-11-10-16(13-20(19)31-2)25-22(28)15-32-24(29)18-14-27(17-7-4-3-5-8-17)26-23(18)21-9-6-12-33-21/h3-14H,15H2,1-2H3,(H,25,28)
InChIKeyMGFJKSUXDCDXJH-UHFFFAOYSA-N
XLogP4.41
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530551
[2-(4-acetamidoanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530570
2-methoxyethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 27914141
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 9339873
[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55398793
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55595337
N-(4-carbamoyl-3-methylphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 56518325
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42978930
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2580340
2-(4-methoxyphenyl)ethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 7841176
N-(2-methoxy-5-methylphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 7778291
cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579298

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 16530567) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is COc1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is MGFJKSUXDCDXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-30-19-11-10-16(13-20(19)31-2)25-22(28)15-32-24(29)18-14-27(17-7-4-3-5-8-17)26-23(18)21-9-6-12-33-21/h3-14H,15H2,1-2H3,(H,25,28).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 463.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 16530567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).