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

C22H16FN3O3S — CID 16503828

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C22H16FN3O3S/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)
InChIKeyQTZTWMCKNLNDMR-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.54
Rot. Bonds6

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

[2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 16503828) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID16503828
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C22H16FN3O3S/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)
InChIKeyQTZTWMCKNLNDMR-UHFFFAOYSA-N
XLogP4.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 16503828) is [2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is QTZTWMCKNLNDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/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-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 16503828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).