ID: ALA2269769

Max Phase: Preclinical

Molecular Formula: C14H14F3N3O3

Molecular Weight: 329.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H14F3N3O3/c1-3-22-19-12(21)11-8-20(2)18-13(11)23-10-6-4-5-9(7-10)14(15,16)17/h4-8H,3H2,1-2H3,(H,19,21)

Standard InChI Key:  FOPUNDSROOUGTC-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: 329.28

Molecular Weight (Monoisotopic): 329.0987

AlogP: 2.91

#Rotatable Bonds: 5

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: 2.96

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -2.06

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