[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C22H16ClN3O3S — CID 18274055

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccccc1Cl
InChIInChI=1S/C22H16ClN3O3S/c23-16-9-4-5-10-17(16)24-21(27)14-29-22(28)19-13-18(20-11-6-12-30-20)25-26(19)15-7-2-1-3-8-15/h1-13H,14H2,(H,24,27)
InChIKeyLBFQLQSYLDOZOL-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.05
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 18274055) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID18274055
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccccc1Cl
InChIInChI=1S/C22H16ClN3O3S/c23-16-9-4-5-10-17(16)24-21(27)14-29-22(28)19-13-18(20-11-6-12-30-20)25-26(19)15-7-2-1-3-8-15/h1-13H,14H2,(H,24,27)
InChIKeyLBFQLQSYLDOZOL-UHFFFAOYSA-N
XLogP5.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503828
[2-(2-acetylanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503754
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503741
[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 4966178
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503750
(3,3-dimethyl-2-oxobutyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221865
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221854
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503198
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 26384005
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221881
N-(2-ethoxyphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 2580293

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 18274055) is [2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is LBFQLQSYLDOZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c23-16-9-4-5-10-17(16)24-21(27)14-29-22(28)19-13-18(20-11-6-12-30-20)25-26(19)15-7-2-1-3-8-15/h1-13H,14H2,(H,24,27).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 437.91 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 18274055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).