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

ID: ALA2269765

Chembl Id: CHEMBL2269765

PubChem CID: 76326817

Max Phase: Preclinical

Molecular Formula: C19H15ClF3N3O2

Molecular Weight: 409.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(C(=O)NCc2cccc(Cl)c2)c(Oc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C19H15ClF3N3O2/c1-26-11-16(17(27)24-10-12-4-2-6-14(20)8-12)18(25-26)28-15-7-3-5-13(9-15)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)

Standard InChI Key:  HFNQRJCFYKPZNQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269765

   N-[(3-chlorophenyl)methyl]-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: 409.80

Molecular Weight (Monoisotopic): 409.0805

AlogP: 4.81

#Rotatable Bonds: 5

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: 12.04

CX Basic pKa:

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -2.15

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