4-[2-({[3-methyl-1-(4-nitrophenyl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide
Chemical Structure Depiction of
4-[2-({[3-methyl-1-(4-nitrophenyl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide
4-[2-({[3-methyl-1-(4-nitrophenyl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide
Compound characteristics
| Compound ID: | 3536-0061 |
| Compound Name: | 4-[2-({[3-methyl-1-(4-nitrophenyl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide |
| Molecular Weight: | 457.55 |
| Molecular Formula: | C21 H27 N7 O3 S |
| Smiles: | CC1\C(=C/NCCN2CCN(CC2)C(NCC=C)=S)C(N(c2ccc(cc2)[N+]([O-])=O)N=1)=O |
| Stereo: | ACHIRAL |
| logP: | 1.1378 |
| logD: | 0.3024 |
| logSw: | -2.3382 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 88.066 |
| InChI Key: | FUDYDJSCZXUGIO-UHFFFAOYSA-N |