TL;DR: 3-[2-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CAS 1005252-39-0) is a chemical compound with molecular formula C32H25N7O6 and molecular weight 603.18665 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-[2-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
Also Known As: 3-[2-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione, 1-{2-[5-(4-methoxyphenyl)-3-(naphthalen-1-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione, 5-{4-nitrophenyl}-1-{2-[5-(4-methoxyphenyl)-3-(1-naphthyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
| Molecular Formula | C32H25N7O6 |
| Molecular Weight | 603.18665 g/mol |
| XLogP | 5.1 |
| Topological Polar Surface Area (TPSA) | 153.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 603.18665 Da |
| Heavy Atoms | 45 |
| Complexity | 1240.0 |
| SMILES | COC1=CC=C(C=C1)C2CC(=NN2C(=O)CN3C4C(C(=O)N(C4=O)C5=CC=C(C=C5)[N+](=O)[O-])N=N3)C6=CC=CC7=CC=CC=C76 |
| InChIKey | VZQJNOFEEANDLO-UHFFFAOYSA-N |
The XLogP value of 5.1 indicates that 3-[2-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 153.0 Ų indicates high polarity, suggesting 3-[2-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-[2-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has 0 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 3-[2-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is 1005252-39-0.
The molecular formula of 3-[2-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is C32H25N7O6.
The molecular weight of 3-[2-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is 603.18665 g/mol.
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