3-amino-5-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
Formula:C17H10N6O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-amino-5-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is a drug-like molecule.
| MolName | 3-amino-5-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile |
| MolecularFormula | C17H10N6O3 |
| Smiles | Nc1n[nH]c(/C(/C#N)=C/c2ccc(-c(cccc3)c3[N+]([O-])=O)o2)c1C#N |
| InChI | InChI=1S/C17H10N6O3/c18-8-10(16-13(9-19)17(20)22-21-16)7-11-5-6-15(26-11)12-3-1-2-4-14(12)23(24)25/h1-7H,(H3,20,21,22) |
| InChIK | ZHBGTHMNYGYZTI-UHFFFAOYSA-N |
| TotalMolweight | 346.305 |
| Molweight | 346.305 |
| MonoisotopicMass | 346.081439 |
| CLogP | 0.9037 |
| CLogS | -5.52 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 271.12 |
| Relative PSA | 0.41266 |
| PolarSurfaceArea | 161.24 |
| Druglikeness | -6.4092 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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