Common name
2-(2,6-dichlorophenyl)-1H-pyrazol-2-ium-5-carbonitrile
IUPAC name
2-(2,6-dichlorophenyl)-1H-pyrazol-2-ium-5-carbonitrile
SMILES
Clc1cccc(Cl)c1-n1ccc([nH]1)C#N
Common name
2-(2,6-dichlorophenyl)-1H-pyrazol-2-ium-5-carbonitrile
IUPAC name
2-(2,6-dichlorophenyl)-1H-pyrazol-2-ium-5-carbonitrile
SMILES
Clc1cccc(Cl)c1-n1ccc([nH]1)C#N
INCHI
InChI=1S/C10H5Cl2N3/c11-8-2-1-3-9(12)10(8)15-5-4-7(6-13)14-15/h1-5H/p+1
FORMULA
C10H5Cl2N3
Common name
2-(2,6-dichlorophenyl)-1H-pyrazol-2-ium-5-carbonitrile
IUPAC name
2-(2,6-dichlorophenyl)-1H-pyrazol-2-ium-5-carbonitrile
Molecular weight
239.081
clogP
1.573
clogS
-3.499
Frequency
0.0014
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
43.46
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02230 | flufiprole |
|
Insecticide | Insecticide |
| FDBD02231 | pyrafluprole |
|
Insecticide | Insecticide |
| FDBD02232 | pyriprole |
|
Insecticide | Insecticide |
| FDBD02233 | vaniliprole |
|
Insecticide | Insecticide |
4 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fi2_ligand_1_5.mol2 | 3fi2 | 0.592593 | -6.94 | c1cccc(c1)N1CCC[NH2+]1 | 11 |
| 2q2z_ligand_3_9.mol2 | 2q2z | 0.524272 | -7.44 | N1(NC[C@H](C1)CC)c1cc(ccc1F)C | 15 |
| 1q7a_ligand_3_5.mol2 | 1q7a | 0.524272 | -7.26 | C([C@H]1C(=O)N(NC1=O)c1ccccc1)C | 15 |
| 1q7a_ligand_1_0.mol2 | 1q7a | 0.49 | -6.74 | N1(C(=O)CC(=O)N1)c1ccccc1 | 13 |
| 1q7a_ligand_2_3.mol2 | 1q7a | 0.485149 | -7.07 | C[C@H]1C(=O)N(NC1=O)c1ccccc1 | 14 |
| 2q2z_ligand_2_2.mol2 | 2q2z | 0.480392 | -7.45 | N1(NC[C@H](C1)C)c1cc(ccc1F)C | 14 |
| 2q2z_ligand_1_0.mol2 | 2q2z | 0.480392 | -7.23 | N1(NCCC1)c1cc(ccc1F)C | 13 |
| 4fxy_ligand_1_2.mol2 | 4fxy | 0.471154 | -6.55 | c1(c(cccc1)F)N1N(C=O)CCC1 | 14 |
| 4gj6_ligand_3_7.mol2 | 4gj6 | 0.455556 | -6.48 | C([C@@H]1C[NH2+]CC1)Nc1ccc(cc1)Cl | 14 |
| 4fxy_ligand_2_4.mol2 | 4fxy | 0.45045 | -6.88 | c1(c(cccc1)F)N1N(C(=O)CC)CCC1 | 16 |
106 ,
11
