Common name
1,4-dihydropyrazol-2-ium-5-one
IUPAC name
1,4-dihydropyrazol-2-ium-5-one
SMILES
[H][N]1=CCC(=O)N1
Common name
1,4-dihydropyrazol-2-ium-5-one
IUPAC name
1,4-dihydropyrazol-2-ium-5-one
SMILES
[H][N]1=CCC(=O)N1
INCHI
InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h2H,1H2,(H,5,6)/p+1
FORMULA
C3H4N2O
Common name
1,4-dihydropyrazol-2-ium-5-one
IUPAC name
1,4-dihydropyrazol-2-ium-5-one
Molecular weight
84.077
clogP
1.058
clogS
-0.354
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
41.46
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02985 | pyraclostrobin |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1thz_ligand_frag_1.mol2 | 1thz | 0.909091 | -5.64 | N1N=C(CC1=O)C | 7 |
| 2q2z_ligand_1_1.mol2 | 2q2z | 0.636364 | -5.96 | C(=O)(C)C1=NNCC1 | 8 |
| 2q2z_ligand_2_7.mol2 | 2q2z | 0.614035 | -6.22 | C(=O)(C)C1=NNC[C@@H]1C | 9 |
| 2q2z_ligand_3_19.mol2 | 2q2z | 0.555556 | -6.21 | C(=O)(C)C1=NNC[C@@H]1CC | 10 |
| 2q2z_ligand_4_26.mol2 | 2q2z | 0.522388 | -6.18 | C(=O)(C)C1=NNC[C@@H]1CCC | 11 |
| 3gr2_ligand.mol2 | 3gr2 | 0.434783 | -6.46 | O=C1[C@H](CC)C(=NN1c1[nH]nnn1)C | 15 |
| 2q2z_ligand_3_15.mol2 | 2q2z | 0.404494 | -7.67 | C(=O)(C)C1=NNC[C@]1(c1ccccc1)C | 15 |
| 2q2z_ligand_2_6.mol2 | 2q2z | 0.404494 | -7.42 | C(=O)(C)C1=NNC[C@H]1c1ccccc1 | 14 |
| 1so2_ligand_frag_5.mol2 | 1so2 | 0.382353 | -6.73 | C1=NNC(=O)C[C@H]1C | 8 |
| 2gqn_ligand_2_13.mol2 | 2gqn | 0.375 | -5.76 | CC(=O)NN=C | 6 |
100 ,
11
