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

ID: ALA2289356

Chembl Id: CHEMBL2289356

PubChem CID: 15008415

Max Phase: Preclinical

Molecular Formula: C22H20F3N3O2

Molecular Weight: 415.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc2c(c1C(=O)NCc1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)CCC2

Standard InChI:  InChI=1S/C22H20F3N3O2/c1-28-20(18-3-2-4-19(18)27-28)21(29)26-13-14-5-9-16(10-6-14)30-17-11-7-15(8-12-17)22(23,24)25/h5-12H,2-4,13H2,1H3,(H,26,29)

Standard InChI Key:  JZBKKPQHEPHHPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289356

   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: 415.42

Molecular Weight (Monoisotopic): 415.1508

AlogP: 4.65

#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:

CX Basic pKa: 1.94

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.36

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