Common name
(4R)-1,3-dimethyl-5-oxo-4H-pyrazole-4-carbaldehyde
IUPAC name
(4R)-1,3-dimethyl-5-oxo-4H-pyrazole-4-carbaldehyde
SMILES
C(=O)[C@@H]1C(=O)N(N=C1C)C
Common name
(4R)-1,3-dimethyl-5-oxo-4H-pyrazole-4-carbaldehyde
IUPAC name
(4R)-1,3-dimethyl-5-oxo-4H-pyrazole-4-carbaldehyde
SMILES
C(=O)[C@@H]1C(=O)N(N=C1C)C
INCHI
InChI=1S/C6H8N2O2/c1-4-5(3-9)6(10)8(2)7-4/h3,5H,1-2H3/p+1
FORMULA
C6H8N2O2
Common name
(4R)-1,3-dimethyl-5-oxo-4H-pyrazole-4-carbaldehyde
IUPAC name
(4R)-1,3-dimethyl-5-oxo-4H-pyrazole-4-carbaldehyde
Molecular weight
140.140
clogP
0.727
clogS
-0.434
Frequency
0.0014
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
49.74
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02661 | benzofenap |
|
Herbicide | Herbicide |
| FDBD02662 | pyrasulfotole |
|
Herbicide | Herbicide |
| FDBD02663 | pyrazolynate |
|
Herbicide | Herbicide |
| FDBD02664 | pyrazoxyfen |
|
Herbicide | Herbicide |
4 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1thz_ligand_frag_1.mol2 | 1thz | 0.733333 | -5.64 | N1N=C(CC1=O)C | 7 |
| 2q2z_ligand_2_7.mol2 | 2q2z | 0.623188 | -6.22 | C(=O)(C)C1=NNC[C@@H]1C | 9 |
| 2q2z_ligand_1_1.mol2 | 2q2z | 0.594203 | -5.96 | C(=O)(C)C1=NNCC1 | 8 |
| 2q2z_ligand_3_19.mol2 | 2q2z | 0.573333 | -6.21 | C(=O)(C)C1=NNC[C@@H]1CC | 10 |
| 3gr2_ligand.mol2 | 3gr2 | 0.56701 | -6.46 | O=C1[C@H](CC)C(=NN1c1[nH]nnn1)C | 15 |
| 2q2z_ligand_4_26.mol2 | 2q2z | 0.544304 | -6.18 | C(=O)(C)C1=NNC[C@@H]1CCC | 11 |
| 2q2z_ligand_3_15.mol2 | 2q2z | 0.435644 | -7.67 | C(=O)(C)C1=NNC[C@]1(c1ccccc1)C | 15 |
| 2q2z_ligand_2_6.mol2 | 2q2z | 0.435644 | -7.42 | C(=O)(C)C1=NNC[C@H]1c1ccccc1 | 14 |
| 1so2_ligand_frag_5.mol2 | 1so2 | 0.407407 | -6.73 | C1=NNC(=O)C[C@H]1C | 8 |
100 ,
11
