N-(4-(4-cyanophenoxy)benzyl)-2,6-dimethyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

ID: ALA2289352

Chembl Id: CHEMBL2289352

PubChem CID: 15008463

Max Phase: Preclinical

Molecular Formula: C23H22N4O2

Molecular Weight: 386.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCc2c1nn(C)c2C(=O)NCc1ccc(Oc2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C23H22N4O2/c1-15-3-12-20-21(15)26-27(2)22(20)23(28)25-14-17-6-10-19(11-7-17)29-18-8-4-16(13-24)5-9-18/h4-11,15H,3,12,14H2,1-2H3,(H,25,28)

Standard InChI Key:  UDKBGMNTULYEFF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289352

   N-[[4-(4-cyanophenoxy)phenyl]methyl]-2,6-dimethyl-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: 386.46

Molecular Weight (Monoisotopic): 386.1743

AlogP: 4.06

#Rotatable Bonds: 5

Polar Surface Area: 79.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.83

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -1.06

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