6-ethyl-2-methyl-N-(4-(4-(trifluoromethyl)phenoxy)benzyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

ID: ALA2289357

Chembl Id: CHEMBL2289357

PubChem CID: 15008426

Max Phase: Preclinical

Molecular Formula: C24H24F3N3O2

Molecular Weight: 443.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CCc2c1nn(C)c2C(=O)NCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C24H24F3N3O2/c1-3-16-6-13-20-21(16)29-30(2)22(20)23(31)28-14-15-4-9-18(10-5-15)32-19-11-7-17(8-12-19)24(25,26)27/h4-5,7-12,16H,3,6,13-14H2,1-2H3,(H,28,31)

Standard InChI Key:  QQFQCRFKBOSAJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289357

   6-ethyl-2-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-5,6-dihydro-4H-cyclopenta[c]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: 443.47

Molecular Weight (Monoisotopic): 443.1821

AlogP: 5.60

#Rotatable Bonds: 6

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.81

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -0.98

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