Common name
(4S)-2,4-dimethyl-5-phenyl-4H-pyrazol-3-one
IUPAC name
(4S)-2,4-dimethyl-5-phenyl-4H-pyrazol-3-one
SMILES
O=C1[C@@H](C)C(=NN1C)c1ccccc1
Common name
(4S)-2,4-dimethyl-5-phenyl-4H-pyrazol-3-one
IUPAC name
(4S)-2,4-dimethyl-5-phenyl-4H-pyrazol-3-one
SMILES
O=C1[C@@H](C)C(=NN1C)c1ccccc1
INCHI
InChI=1S/C11H12N2O/c1-8-10(12-13(2)11(8)14)9-6-4-3-5-7-9/h3-8H,1-2H3/p+1
FORMULA
C11H12N2O
Common name
(4S)-2,4-dimethyl-5-phenyl-4H-pyrazol-3-one
IUPAC name
(4S)-2,4-dimethyl-5-phenyl-4H-pyrazol-3-one
Molecular weight
188.226
clogP
2.243
clogS
-2.275
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
32.67
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02986 | pyrametostrobin |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xrq_ligand_3_26.mol2 | 4xrq | 0.454545 | -6.92 | c1(ccccc1)CCC(=O)NC | 12 |
| 1bdq_ligand_5_1266.mol2 | 1bdq | 0.454545 | -6.89 | C(c1ccccc1)[C@H](C)C(=O)NC | 13 |
| 1me4_ligand_4_276.mol2 | 1me4 | 0.454545 | -6.89 | CNC(=O)CCc1ccccc1 | 12 |
| 4qnb_ligand_3_26.mol2 | 4qnb | 0.454545 | -6.89 | C(C(=O)NC)Cc1ccccc1 | 12 |
| 4u0e_ligand_3_26.mol2 | 4u0e | 0.454545 | -6.88 | C(c1ccccc1)CC(=O)NC | 12 |
| 1hef_ligand_5_5732.mol2 | 1hef | 0.454545 | -6.87 | c1(ccccc1)C[C@@H](C(=O)NC)C | 13 |
| 1tcx_ligand_5_1266.mol2 | 1tcx | 0.454545 | -6.87 | C(=O)(NC)[C@H](Cc1ccccc1)C | 13 |
138 ,
14
