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

C25H26N4O5S — CID 46405892

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

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(2-nitrophenyl)methyl]amino]ethanone (PubChem CID 46405892) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(2-nitrophenyl)methyl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(2-nitrophenyl)methyl]amino]ethanone
• PubChem CID: 46405892
• Molecular Formula: C25H26N4O5S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.16
• IUPAC Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(2-nitrophenyl)methyl]amino]ethanone
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)CN(C)Cc2ccccc2[N+](=O)[O-])cc1OC
• InChI: InChI=1S/C25H26N4O5S/c1-27(15-18-7-4-5-8-20(18)29(31)32)16-25(30)28-21(14-19(26-28)24-9-6-12-35-24)17-10-11-22(33-2)23(13-17)34-3/h4-13,21H,14-16H2,1-3H3
• InChIKey: IGMRBNXJLJQROB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 97.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(2-nitrophenyl)methyl]amino]ethanone (CID 46405892) is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(2-nitrophenyl)methyl]amino]ethanone.

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

The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(2-nitrophenyl)methyl]amino]ethanone is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CN(C)Cc2ccccc2[N+](=O)[O-])cc1OC.

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

The InChIKey is IGMRBNXJLJQROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-27(15-18-7-4-5-8-20(18)29(31)32)16-25(30)28-21(14-19(26-28)24-9-6-12-35-24)17-10-11-22(33-2)23(13-17)34-3/h4-13,21H,14-16H2,1-3H3.

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

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(2-nitrophenyl)methyl]amino]ethanone has a molecular weight of 494.57 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-[methyl-[(2-nitrophenyl)methyl]amino]ethanone is sourced from PubChem (CID 46405892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).