3-ethyl-4-fluoro-1-methyl-N-(4-(4-(trifluoromethyl)phenoxy)benzyl)-1H-pyrazole-5-carboxamide

ID: ALA2289579

Chembl Id: CHEMBL2289579

PubChem CID: 15008425

Max Phase: Preclinical

Molecular Formula: C21H19F4N3O2

Molecular Weight: 421.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1F

Standard InChI:  InChI=1S/C21H19F4N3O2/c1-3-17-18(22)19(28(2)27-17)20(29)26-12-13-4-8-15(9-5-13)30-16-10-6-14(7-11-16)21(23,24)25/h4-11H,3,12H2,1-2H3,(H,26,29)

Standard InChI Key:  OQQGSOQWGPOVAT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289579

   5-ethyl-4-fluoro-2-methyl-N-[[4-[4-(trifluoromethyl)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: 421.39

Molecular Weight (Monoisotopic): 421.1413

AlogP: 4.86

#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: 12.88

CX Basic pKa: 0.71

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.43

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