[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate

C25H23FN2O6S — CID 55317387

About [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate (PubChem CID 55317387) has the molecular formula C25H23FN2O6S and a molecular weight of 498.53 g/mol. Its IUPAC name is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
• PubChem CID: 55317387
• Molecular Formula: C25H23FN2O6S
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.13
• IUPAC Name: [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)COc2cccc(F)c2)cc1OC
• InChI: InChI=1S/C25H23FN2O6S/c1-31-21-9-8-16(11-22(21)32-2)20-13-19(23-7-4-10-35-23)27-28(20)24(29)14-34-25(30)15-33-18-6-3-5-17(26)12-18/h3-12,20H,13-15H2,1-2H3
• InChIKey: WSEYJGULBPQGOP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 86.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?

The IUPAC name of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate (CID 55317387) is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate.

What is the SMILES notation for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?

The canonical SMILES for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate is COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)COc2cccc(F)c2)cc1OC.

What is the InChIKey of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?

The InChIKey is WSEYJGULBPQGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O6S/c1-31-21-9-8-16(11-22(21)32-2)20-13-19(23-7-4-10-35-23)27-28(20)24(29)14-34-25(30)15-33-18-6-3-5-17(26)12-18/h3-12,20H,13-15H2,1-2H3.

What are the key properties of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate has a molecular weight of 498.53 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate is sourced from PubChem (CID 55317387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).