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 |
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| PubChem CID | 46405892 |
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| Molecular Formula | C25H26N4O5S |
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| Molecular Weight | 494.57 g/mol |
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| Exact Mass | 494.16 |
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| IUPAC Name | 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(2-nitrophenyl)methyl]amino]ethanone |
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| SMILES | COc1ccc(C2CC(c3cccs3)=NN2C(=O)CN(C)Cc2ccccc2[N+](=O)[O-])cc1OC |
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| 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 |
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| InChIKey | IGMRBNXJLJQROB-UHFFFAOYSA-N |
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| XLogP | 4.48 |
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| TPSA | 97.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| 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'} |
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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).