N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-nitroaniline
Formula:C22H17N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-nitroaniline |
| MolecularFormula | C22H17N5O2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)=O |
| InChI | InChI=1S/C22H17N5O2/c28-27(29)21-13-11-19(12-14-21)24-23-15-18-16-26(20-9-5-2-6-10-20)25-22(18)17-7-3-1-4-8-17/h1-16,24H |
| InChIK | MJTZPQBISXJJMC-UHFFFAOYSA-N |
| TotalMolweight | 383.41 |
| Molweight | 383.41 |
| MonoisotopicMass | 383.138225 |
| CLogP | 4.8383 |
| CLogS | -5.122 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 300.39 |
| Relative PSA | 0.23713 |
| PolarSurfaceArea | 88.03 |
| Druglikeness | -1.2525 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-nitroaniline | 2 - N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-nitroaniline
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