Common name
2-(2,6-dichlorophenyl)-3-(methylamino)-1H-pyrazol-2-ium-5-carbonitrile
IUPAC name
2-(2,6-dichlorophenyl)-3-(methylamino)-1H-pyrazol-2-ium-5-carbonitrile
SMILES
CNc1cc([nH]n1-c1c(Cl)cccc1Cl)C#N
Common name
2-(2,6-dichlorophenyl)-3-(methylamino)-1H-pyrazol-2-ium-5-carbonitrile
IUPAC name
2-(2,6-dichlorophenyl)-3-(methylamino)-1H-pyrazol-2-ium-5-carbonitrile
SMILES
CNc1cc([nH]n1-c1c(Cl)cccc1Cl)C#N
INCHI
InChI=1S/C11H8Cl2N4/c1-15-10-5-7(6-14)16-17(10)11-8(12)3-2-4-9(11)13/h2-5H,1H3,(H,15,16)/p+1
FORMULA
C11H8Cl2N4
Common name
2-(2,6-dichlorophenyl)-3-(methylamino)-1H-pyrazol-2-ium-5-carbonitrile
IUPAC name
2-(2,6-dichlorophenyl)-3-(methylamino)-1H-pyrazol-2-ium-5-carbonitrile
Molecular weight
268.122
clogP
1.260
clogS
-4.083
Frequency
0.0010
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
55.49
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02230 | flufiprole |
|
Insecticide | Insecticide |
| FDBD02231 | pyrafluprole |
|
Insecticide | Insecticide |
| FDBD02232 | pyriprole |
|
Insecticide | Insecticide |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fi2_ligand_1_5.mol2 | 3fi2 | 0.5 | -6.94 | c1cccc(c1)N1CCC[NH2+]1 | 11 |
| 3gfe_ligand_1_3.mol2 | 3gfe | 0.462585 | -7.25 | N1C[C@@H]2[C@@H](N)CC(=O)N([C@H]2N1c1c(cc(cc1)F)F)C | 20 |
| 2q2z_ligand_3_9.mol2 | 2q2z | 0.457627 | -7.44 | N1(NC[C@H](C1)CC)c1cc(ccc1F)C | 15 |
| 1q7a_ligand_3_5.mol2 | 1q7a | 0.457627 | -7.26 | C([C@H]1C(=O)N(NC1=O)c1ccccc1)C | 15 |
| 1q7a_ligand_1_0.mol2 | 1q7a | 0.426087 | -6.74 | N1(C(=O)CC(=O)N1)c1ccccc1 | 13 |
| 1q7a_ligand_2_3.mol2 | 1q7a | 0.422414 | -7.07 | C[C@H]1C(=O)N(NC1=O)c1ccccc1 | 14 |
| 2q2z_ligand_2_2.mol2 | 2q2z | 0.418803 | -7.45 | N1(NC[C@H](C1)C)c1cc(ccc1F)C | 14 |
| 2q2z_ligand_1_0.mol2 | 2q2z | 0.418803 | -7.23 | N1(NCCC1)c1cc(ccc1F)C | 13 |
| 4fxy_ligand_1_2.mol2 | 4fxy | 0.411765 | -6.55 | c1(c(cccc1)F)N1N(C=O)CCC1 | 14 |
101 ,
11
