ID: ALA2269779

Max Phase: Preclinical

Molecular Formula: C15H14F3N3O2

Molecular Weight: 325.29

Molecule Type: Small molecule

Representations

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

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: 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

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