1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone

C27H31N3O4S — CID 46405592

About 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone (PubChem CID 46405592) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone.

Molecular Properties

• Compound Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone
• PubChem CID: 46405592
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)CN(C)C(C)c2ccccc2OC)cc1OC
• InChI: InChI=1S/C27H31N3O4S/c1-18(20-9-6-7-10-23(20)32-3)29(2)17-27(31)30-22(16-21(28-30)26-11-8-14-35-26)19-12-13-24(33-4)25(15-19)34-5/h6-15,18,22H,16-17H2,1-5H3
• InChIKey: LHRMXIUYJKBOFG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone (CID 46405592) is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone.

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

The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CN(C)C(C)c2ccccc2OC)cc1OC.

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

The InChIKey is LHRMXIUYJKBOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-18(20-9-6-7-10-23(20)32-3)29(2)17-27(31)30-22(16-21(28-30)26-11-8-14-35-26)19-12-13-24(33-4)25(15-19)34-5/h6-15,18,22H,16-17H2,1-5H3.

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

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone has a molecular weight of 493.63 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone is sourced from PubChem (CID 46405592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).