[5-(4-fluorophenyl)-2-(3-nitrophenyl)pyrazol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
Formula:C29H26N5O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[5-(4-fluorophenyl)-2-(3-nitrophenyl)pyrazol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is not a drug-like molecule.
| MolName | [5-(4-fluorophenyl)-2-(3-nitrophenyl)pyrazol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone |
| MolecularFormula | C29H26N5O3F |
| Smiles | [O-][N+](c1cccc(-n(c(C(N2CCN(C/C=C/c3ccccc3)CC2)=O)c2)nc2-c(cc2)ccc2F)c1)=O |
| InChI | InChI=1S/C29H26FN5O3/c30-24-13-11-23(12-14-24)27-21-28(34(31-27)25-9-4-10-26(20-25)35(37)38)29(36)33-18-16-32(17-19-33)15-5-8-22-6-2-1-3-7-22/h1-14,20-21H,15-19H2 |
| InChIK | VVCZISDIGQSIML-UHFFFAOYSA-N |
| TotalMolweight | 511.555 |
| Molweight | 511.555 |
| MonoisotopicMass | 511.201968 |
| CLogP | 2.8483 |
| CLogS | -4.979 |
| H Acceptors | 8 |
| TotalSurfaceArea | 390.67 |
| Relative PSA | 0.17508 |
| PolarSurfaceArea | 87.19 |
| Druglikeness | 3.7068 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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