4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C19H20N2O5S — CID 47087839

About 4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 47087839) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• PubChem CID: 47087839
• Molecular Formula: C19H20N2O5S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.11
• IUPAC Name: 4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• SMILES: COc1ccc(C2CC(c3ccsc3)=NN2C(=O)CCC(=O)O)cc1OC
• InChI: InChI=1S/C19H20N2O5S/c1-25-16-4-3-12(9-17(16)26-2)15-10-14(13-7-8-27-11-13)20-21(15)18(22)5-6-19(23)24/h3-4,7-9,11,15H,5-6,10H2,1-2H3,(H,23,24)
• InChIKey: VDCQHGMDMRSCAQ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 47087839) is 4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc(C2CC(c3ccsc3)=NN2C(=O)CCC(=O)O)cc1OC.

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

The InChIKey is VDCQHGMDMRSCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-25-16-4-3-12(9-17(16)26-2)15-10-14(13-7-8-27-11-13)20-21(15)18(22)5-6-19(23)24/h3-4,7-9,11,15H,5-6,10H2,1-2H3,(H,23,24).

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

4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 388.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 47087839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).