ID: ALA2269779
Chembl Id: CHEMBL2269779
PubChem CID: 76330489
Max Phase: Preclinical
Molecular Formula: C15H14F3N3O2
Molecular Weight: 325.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(C(=O)NC2CC2)c(Oc2cccc(C(F)(F)F)c2)n1
Standard InChI: InChI=1S/C15H14F3N3O2/c1-21-8-12(13(22)19-10-5-6-10)14(20-21)23-11-4-2-3-9(7-11)15(16,17)18/h2-4,7-8,10H,5-6H2,1H3,(H,19,22)
Standard InChI Key: ZEMFQECUJDNZKZ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Molecular Weight: 325.29 | Molecular Weight (Monoisotopic): 325.1038 | AlogP: 3.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -2.04 |
| 1. Ohno R, Watanabe A, Nagaoka M, Ueda T, Sakurai H, Hori M, Hirai K. (2004) Synthesis and Herbicidal Activity of New 1-Alkyl-3-aryloxypyrazole-4-carboxamide Derivatives, 29 (2): [10.1584/jpestics.29.96] |
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