1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone

C21H21N3O3S2 — CID 2858749

About 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 2858749) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
• PubChem CID: 2858749
• Molecular Formula: C21H21N3O3S2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.10
• IUPAC Name: 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC
• InChI: InChI=1S/C21H21N3O3S2/c1-12-20(13(2)25)29-21(22-12)24-16(11-15(23-24)19-6-5-9-28-19)14-7-8-17(26-3)18(10-14)27-4/h5-10,16H,11H2,1-4H3
• InChIKey: LTPSQXWOMPPWOJ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 64.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?

The IUPAC name of 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 2858749) is 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone.

What is the SMILES notation for 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?

The canonical SMILES for 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone is COc1ccc(C2CC(c3cccs3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC.

What is the InChIKey of 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?

The InChIKey is LTPSQXWOMPPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-12-20(13(2)25)29-21(22-12)24-16(11-15(23-24)19-6-5-9-28-19)14-7-8-17(26-3)18(10-14)27-4/h5-10,16H,11H2,1-4H3.

What are the key properties of 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?

1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 427.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 2858749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).