4-chloro-3-ethyl-1-methyl-N-(4-(4-(2,2,2-trifluoroethoxy)phenoxy)benzyl)-1H-pyrazole-5-carboxamide

ID: ALA2289592

Chembl Id: CHEMBL2289592

PubChem CID: 15008446

Max Phase: Preclinical

Molecular Formula: C22H21ClF3N3O3

Molecular Weight: 467.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(OCC(F)(F)F)cc3)cc2)c1Cl

Standard InChI:  InChI=1S/C22H21ClF3N3O3/c1-3-18-19(23)20(29(2)28-18)21(30)27-12-14-4-6-16(7-5-14)32-17-10-8-15(9-11-17)31-13-22(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,27,30)

Standard InChI Key:  UDUZEPPJXANJDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289592

   4-chloro-5-ethyl-2-methyl-N-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methyl]pyrazole-3-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: 467.88

Molecular Weight (Monoisotopic): 467.1224

AlogP: 5.30

#Rotatable Bonds: 8

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa: 1.32

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.42

References

1. OKADA I, OKUI S, WADA M, TAKAHASHI Y.  (1996)  Synthesis and Insecticidal Activity of N-(4-Aryloxybenzyl)-pyrazolecarboxamide Derivatives,  21  (3): [10.1584/jpestics.21.305]

Source

Source(1):

• Scientific Literature