N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
Formula:C21H16N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide |
| MolecularFormula | C21H16N6O3 |
| Smiles | [O-][N+](c(cc1)ccc1-n1c(/C=N\NC(c2cc(-c3ccccc3)n[nH]2)=O)ccc1)=O |
| InChI | InChI=1S/C21H16N6O3/c28-21(20-13-19(23-24-20)15-5-2-1-3-6-15)25-22-14-18-7-4-12-26(18)16-8-10-17(11-9-16)27(29)30/h1-14H,(H,23,24)(H,25,28) |
| InChIK | POVQRMRLQXOVJY-UHFFFAOYSA-N |
| TotalMolweight | 400.397 |
| Molweight | 400.397 |
| MonoisotopicMass | 400.128389 |
| CLogP | 2.2167 |
| CLogS | -6.893 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 307.71 |
| Relative PSA | 0.31933 |
| PolarSurfaceArea | 120.89 |
| Druglikeness | 1.1133 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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