ID: ALA2269770

Max Phase: Preclinical

Molecular Formula: C15H16F3N3O3

Molecular Weight: 343.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCONC(=O)c1cn(C)nc1Oc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C15H16F3N3O3/c1-3-7-23-20-13(22)12-9-21(2)19-14(12)24-11-6-4-5-10(8-11)15(16,17)18/h4-6,8-9H,3,7H2,1-2H3,(H,20,22)

Standard InChI Key:  WIDJZFMGNDWUAS-UHFFFAOYSA-N

Molecule Features

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

Properties

Molecular Weight: 343.31

Molecular Weight (Monoisotopic): 343.1144

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -1.85

References

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]

Source

Source(1):

• Scientific Literature