4-chloro-3-ethyl-N-(4-(4-isobutylphenoxy)benzyl)-1-methyl-1H-pyrazole-5-carboxamide

ID: ALA2289596

Chembl Id: CHEMBL2289596

PubChem CID: 15008440

Max Phase: Preclinical

Molecular Formula: C24H28ClN3O2

Molecular Weight: 425.96

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H28ClN3O2/c1-5-21-22(25)23(28(4)27-21)24(29)26-15-18-8-12-20(13-9-18)30-19-10-6-17(7-11-19)14-16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,26,29)

Standard InChI Key:  CMGHCEFIGOBNQH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289596

   4-chloro-5-ethyl-2-methyl-N-[[4-[4-(2-methylpropyl)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: 425.96

Molecular Weight (Monoisotopic): 425.1870

AlogP: 5.56

#Rotatable Bonds: 8

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: 13.15

CX Basic pKa: 1.32

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.02

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