PZX
概要
| 表記: | pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate |
| 組成式: | C11 H11 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 217.224 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate |
| OpenEye OEToolkits | 1.7.6 | pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(OCc1cccnc1)c2nnc(c2)C |
| InChI | InChI | 1.03 | InChI=1S/C11H11N3O2/c1-8-5-10(14-13-8)11(15)16-7-9-3-2-4-12-6-9/h2-6H,7H2,1H3,(H,13,14) |
| InChIKey | InChI | 1.03 | VPQUTEUTVVBFOS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1[nH]nc(c1)C(=O)OCc2cccnc2 |
| SMILES | CACTVS | 3.370 | Cc1[nH]nc(c1)C(=O)OCc2cccnc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(n[nH]1)C(=O)OCc2cccnc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(n[nH]1)C(=O)OCc2cccnc2 |
