(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid
Formula:C18H15N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoic acid |
| MolecularFormula | C18H15N3O2 |
| Smiles | OC(/C=C/c1cn(Cc2ccccc2)nc1-c1cnccc1)=O |
| InChI | InChI=1S/C18H15N3O2/c22-17(23)9-8-16-13-21(12-14-5-2-1-3-6-14)20-18(16)15-7-4-10-19-11-15/h1-11,13H,12H2,(H,22,23) |
| InChIK | OXIKLRTYAYRAOE-UHFFFAOYSA-N |
| TotalMolweight | 305.336 |
| Molweight | 305.336 |
| MonoisotopicMass | 305.116427 |
| CLogP | 1.643 |
| CLogS | -2.539 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 243.86 |
| Relative PSA | 0.22533 |
| PolarSurfaceArea | 68.01 |
| Druglikeness | 4.1457 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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