Pyr3   

GtoPdb Ligand ID: 4293

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 72.7
Molecular weight 454.98
XLogP 4.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)NC(=O)C(=C(Cl)Cl)Cl
Isomeric SMILES CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)NC(=O)C(=C(Cl)Cl)Cl
InChI InChI=1S/C16H11Cl3F3N3O3/c1-2-28-15(27)10-7-23-25(12(10)16(20,21)22)9-5-3-8(4-6-9)24-14(26)11(17)13(18)19/h3-7H,2H2,1H3,(H,24,26)
InChI Key RZHGONNSASQOAY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
ethyl 1-[4-(trichloroprop-2-enamido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Database Links
CAS Registry No. 1160514-60-2 (source: Scifinder)
GtoPdb PubChem SID 178101110
PubChem CID 56964346
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Tocris
Pyr3
Cat. No. 3751