4-(4-CHLOROBENZYLIDENEAMINO)-1,5-DIMETHYL-2-PHENYL-1H-PYRAZOL-3(2H)-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JVBNUGGDDDTNSS-UDWIEESQSA-N
Smiles CN1N(C(=O)C(=C1C)\N=C\c2ccc(Cl)cc2)c3ccccc3
InChI
InChI=1S/C18H16ClN3O/c1-13-17(20-12-14-8-10-15(19)11-9-14)18(23)22(21(13)2)16-6-4-3-5-7-16/h3-12H,1-2H3/b20-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16ClN3O
Molecular Weight 325.79
AlogP 3.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 35.9
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay Homo sapiens 309029543.25 nM
Cytotoxicity against Homo sapiens (human) DLD1 cells after 72 hr by MTT assay Homo sapiens 630957344.48 nM
Cytotoxicity against Homo sapiens (human) HCT116 cells after 72 hr by MTT assay Homo sapiens 588843655.36 nM
Cytotoxicity against Mus musculus (mouse) P388 cells after 72 hr by MTT assay Mus musculus 1548816618.91 nM
Fungicidal activity against Aspergillus niger MTCC 8189 Aspergillus niger 0.15 uM/ml
Fungicidal activity against Candida albicans MTCC 227 Candida albicans 0.15 uM/ml
Bactericidal activity against Escherichia coli MTCC 1652 Escherichia coli 0.15 uM/ml
Bactericidal activity against Staphylococcus aureus MTCC 2901 Staphylococcus aureus 0.15 uM/ml
Bactericidal activity against Bacillus subtilis MTCC 2063 Bacillus subtilis 0.15 uM/ml
Antifungal activity against Aspergillus niger MTCC 8189 after 7 days by tube dilution method Aspergillus niger 1.42
Antifungal activity against Candida albicans MTCC 227 after 48 hr by tube dilution method Candida albicans 1.42
Antibacterial activity against Escherichia coli MTCC 1652 after 24 hr by tube dilution method Escherichia coli 1.12
Antibacterial activity against Bacillus subtilis MTCC 2063 after 24 hr by tube dilution method Bacillus subtilis 1.12
Antibacterial activity against Staphylococcus aureus MTCC 2901 after 24 hr by tube dilution method Staphylococcus aureus 1.12
Antibacterial activity against Escherichia coli at 100 ug/ml by agar cup-plate method Escherichia coli 5.0 mm
Antibacterial activity against Pseudomonas vulgaris at 100 ug/ml by agar cup-plate method Pseudomonas 5.0 mm
Antibacterial activity against Staphylococcus aureus at 100 ug/ml by agar cup-plate method Staphylococcus aureus 10.0 mm
Toxicity in Mus musculus (mouse) assessed as irritation Mus musculus None
Mutagenic activity in Salmonella enterica subsp. enterica serovar Typhimurium Salmonella enterica subsp. enterica serovar Typhimurium None
Aqueous solubility of the compound None -3.98
Antibacterial activity against Pseudomonas aeruginosa at 100 ug/ml by agar cup-plate method Pseudomonas aeruginosa 5.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2088269
ZINC ZINC00230659
CONTENTS