Common name
(4R)-4-benzoyl-2,5-dimethyl-4H-pyrazol-3-one
IUPAC name
(4R)-4-benzoyl-2,5-dimethyl-4H-pyrazol-3-one
SMILES
C(=O)([C@H]1C(=NN(C1=O)C)C)c1ccccc1
Common name
(4R)-4-benzoyl-2,5-dimethyl-4H-pyrazol-3-one
IUPAC name
(4R)-4-benzoyl-2,5-dimethyl-4H-pyrazol-3-one
SMILES
C(=O)([C@H]1C(=NN(C1=O)C)C)c1ccccc1
INCHI
InChI=1S/C12H12N2O2/c1-8-10(12(16)14(2)13-8)11(15)9-6-4-3-5-7-9/h3-7,10H,1-2H3/p+1
FORMULA
C12H12N2O2
Common name
(4R)-4-benzoyl-2,5-dimethyl-4H-pyrazol-3-one
IUPAC name
(4R)-4-benzoyl-2,5-dimethyl-4H-pyrazol-3-one
Molecular weight
216.236
clogP
2.110
clogS
-2.229
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
49.74
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02662 | pyrasulfotole |
|
Herbicide | Herbicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q2z_ligand_3_15.mol2 | 2q2z | 0.568966 | -7.67 | C(=O)(C)C1=NNC[C@]1(c1ccccc1)C | 15 |
| 2q2z_ligand_2_6.mol2 | 2q2z | 0.568966 | -7.42 | C(=O)(C)C1=NNC[C@H]1c1ccccc1 | 14 |
| 3gr2_ligand.mol2 | 3gr2 | 0.5 | -6.46 | O=C1[C@H](CC)C(=NN1c1[nH]nnn1)C | 15 |
| 4x7k_ligand.mol2 | 4x7k | 0.477833 | -13.32 | c1ccccc1C1=[N](C)N(c2ccccc2)C(=O)[C@@H]1C(=O)c1c(N)c(c(cc1)C)c1ccc2nc(NC)ncc2c1F | 43 |
| 2g1q_ligand.mol2 | 2g1q | 0.473684 | -9.24 | c1(cc(c(cc1)F)C1=NN([C@@](C1)(c1ccccc1)CCC[NH3+])C(=O)NCC)F | 29 |
| 1so2_ligand_1_4.mol2 | 1so2 | 0.464567 | -8.39 | C1(=NNC(=O)C[C@H]1C)c1ccccc1 | 14 |
| 1thz_ligand_frag_1.mol2 | 1thz | 0.453608 | -5.64 | N1N=C(CC1=O)C | 7 |
| 2q2z_ligand_3_19.mol2 | 2q2z | 0.448598 | -6.21 | C(=O)(C)C1=NNC[C@@H]1CC | 10 |
139 ,
14
