ID: ALA2269768

Max Phase: Preclinical

Molecular Formula: C16H16F3N3O2

Molecular Weight: 339.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C(=O)N2CCCC2)c(Oc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C16H16F3N3O2/c1-21-10-13(15(23)22-7-2-3-8-22)14(20-21)24-12-6-4-5-11(9-12)16(17,18)19/h4-6,9-10H,2-3,7-8H2,1H3

Standard InChI Key:  RVZJMIKKOWHHDA-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: 339.32

Molecular Weight (Monoisotopic): 339.1195

AlogP: 3.47

#Rotatable Bonds: 3

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -2.01

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