3-amino-5-[(Z)-1-cyano-2-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]-1H-pyrazole-4-carbonitrile
Formula:C28H21N7
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
3-amino-5-[(Z)-1-cyano-2-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]-1H-pyrazole-4-carbonitrile is a drug-like molecule.
| MolName | 3-amino-5-[(Z)-1-cyano-2-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]-1H-pyrazole-4-carbonitrile |
| MolecularFormula | C28H21N7 |
| Smiles | Nc1n[nH]c(/C(/C#N)=C/c(cc2)ccc2N(C(C2)c3ccccc3)N=C2c2ccccc2)c1C#N |
| InChI | InChI=1S/C28H21N7/c29-17-22(27-24(18-30)28(31)33-32-27)15-19-11-13-23(14-12-19)35-26(21-9-5-2-6-10-21)16-25(34-35)20-7-3-1-4-8-20/h1-15,26H,16H2,(H3,31,32,33)/t26-/m0/s1 |
| InChIK | GILSZWQPYHYMGD-SANMLTNESA-N |
| TotalMolweight | 455.524 |
| Molweight | 455.524 |
| MonoisotopicMass | 455.185843 |
| CLogP | 4.2523 |
| CLogS | -6.533 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 363.55 |
| Relative PSA | 0.22668 |
| PolarSurfaceArea | 117.88 |
| Druglikeness | -0.90479 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-amino-5-[(Z)-1-cyano-2-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]-1H-pyrazole-4-carbonitrile | 2 - 3-amino-5-[(Z)-1-cyano-2-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]-1H-pyrazole-4-carbonitrile
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