Common name
5-(4-chlorophenyl)-2-methyl-4H-pyrazol-3-one
IUPAC name
5-(4-chlorophenyl)-2-methyl-4H-pyrazol-3-one
SMILES
O=C1N(C)N=C(C1)c1ccc(cc1)Cl
Common name
5-(4-chlorophenyl)-2-methyl-4H-pyrazol-3-one
IUPAC name
5-(4-chlorophenyl)-2-methyl-4H-pyrazol-3-one
SMILES
O=C1N(C)N=C(C1)c1ccc(cc1)Cl
INCHI
InChI=1S/C10H9ClN2O/c1-13-10(14)6-9(12-13)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3/p+1
FORMULA
C10H9ClN2O
Common name
5-(4-chlorophenyl)-2-methyl-4H-pyrazol-3-one
IUPAC name
5-(4-chlorophenyl)-2-methyl-4H-pyrazol-3-one
Molecular weight
208.644
clogP
2.812
clogS
-2.890
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
32.67
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02984 | pyraoxystrobin |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q2z_ligand_3_15.mol2 | 2q2z | 0.512605 | -7.67 | C(=O)(C)C1=NNC[C@]1(c1ccccc1)C | 15 |
| 2q2z_ligand_2_6.mol2 | 2q2z | 0.512605 | -7.42 | C(=O)(C)C1=NNC[C@H]1c1ccccc1 | 14 |
| 3mlb_ligand.mol2 | 3mlb | 0.496 | -12.43 | O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1ccc(/C=N\NC(=O)CCC(=O)Nc2ccccc2Cl)cc1 | 41 |
| 4x6o_ligand_4_0.mol2 | 4x6o | 0.474747 | -7.23 | c1(cccc(Cl)c1)CCC(=O)NC | 13 |
| 4crd_ligand_4_54.mol2 | 4crd | 0.474747 | -7.22 | c1cc(cc(c1)CCC(=O)NC)Cl | 13 |
| 2cni_ligand_4_230.mol2 | 2cni | 0.474747 | -6.93 | N(C(=O)CCc1cccc(c1)Cl)C | 13 |
| 3mlb_ligand_4_49.mol2 | 3mlb | 0.463918 | -7.95 | C(=N\NC(=O)CC)/c1ccccc1 | 13 |
| 1thz_ligand_frag_1.mol2 | 1thz | 0.463158 | -5.64 | N1N=C(CC1=O)C | 7 |
| 1so2_ligand_1_4.mol2 | 1so2 | 0.460317 | -8.39 | C1(=NNC(=O)C[C@H]1C)c1ccccc1 | 14 |
143 ,
15
