N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitroaniline
Formula:C22H16N5O2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C22H16N5O2F |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1F)=O |
| InChI | InChI=1S/C22H16FN5O2/c23-18-8-6-16(7-9-18)22-17(15-27(26-22)20-4-2-1-3-5-20)14-24-25-19-10-12-21(13-11-19)28(29)30/h1-15,25H |
| InChIK | VAXXAAJFGMKLMZ-UHFFFAOYSA-N |
| TotalMolweight | 401.4 |
| Molweight | 401.4 |
| MonoisotopicMass | 401.128803 |
| CLogP | 4.9391 |
| CLogS | -5.436 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 306.74 |
| Relative PSA | 0.23222 |
| PolarSurfaceArea | 88.03 |
| Druglikeness | -2.5925 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitroaniline
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