3-(3-(trifluoromethyl)phenoxy)-N-butyl-1-methyl-1H-pyrazole-4-carboxamide

ID: ALA2269778

Chembl Id: CHEMBL2269778

PubChem CID: 76326820

Max Phase: Preclinical

Molecular Formula: C16H18F3N3O2

Molecular Weight: 341.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H18F3N3O2/c1-3-4-8-20-14(23)13-10-22(2)21-15(13)24-12-7-5-6-11(9-12)16(17,18)19/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,23)

Standard InChI Key:  LIPQKENZSLOVRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269778

   N-butyl-1-methyl-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxamide

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

Calculated Properties

Molecular Weight: 341.33

Molecular Weight (Monoisotopic): 341.1351

AlogP: 3.76

#Rotatable Bonds: 6

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: 12.09

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -1.92

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