methyl 4-{[1-(adamantan-1-yl)-4-nitro-1H-pyrazole-3-carbonyl]amino}benzoate
Chemical Structure Depiction of
methyl 4-{[1-(adamantan-1-yl)-4-nitro-1H-pyrazole-3-carbonyl]amino}benzoate
methyl 4-{[1-(adamantan-1-yl)-4-nitro-1H-pyrazole-3-carbonyl]amino}benzoate
Compound characteristics
| Compound ID: | Y508-7582 |
| Compound Name: | methyl 4-{[1-(adamantan-1-yl)-4-nitro-1H-pyrazole-3-carbonyl]amino}benzoate |
| Molecular Weight: | 424.46 |
| Molecular Formula: | C22 H24 N4 O5 |
| Smiles: | COC(c1ccc(cc1)NC(c1c(cn(C23CC4CC(CC(C4)C3)C2)n1)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.4608 |
| logD: | 4.3369 |
| logSw: | -4.3734 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 92.18 |
| InChI Key: | ZXQTYOSNPSSGGW-UHFFFAOYSA-N |