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

ID: ALA2289599

Chembl Id: CHEMBL2289599

PubChem CID: 14601627

Max Phase: Preclinical

Molecular Formula: C20H20ClN3O2

Molecular Weight: 369.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccccc3)cc2)c1Cl

Standard InChI:  InChI=1S/C20H20ClN3O2/c1-3-17-18(21)19(24(2)23-17)20(25)22-13-14-9-11-16(12-10-14)26-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,22,25)

Standard InChI Key:  WBQAGLZEAHRABN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289599

   4-chloro-5-ethyl-2-methyl-N-[(4-phenoxyphenyl)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: 369.85

Molecular Weight (Monoisotopic): 369.1244

AlogP: 4.36

#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: 13.15

CX Basic pKa: 1.32

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.29

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