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

ID: ALA2289595

Chembl Id: CHEMBL2289595

PubChem CID: 15008444

Max Phase: Preclinical

Molecular Formula: C23H26ClN3O3

Molecular Weight: 427.93

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H26ClN3O3/c1-5-20-21(24)22(27(4)26-20)23(28)25-14-16-6-8-18(9-7-16)30-19-12-10-17(11-13-19)29-15(2)3/h6-13,15H,5,14H2,1-4H3,(H,25,28)

Standard InChI Key:  ORUVVHPAYKRLLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289595

   4-chloro-5-ethyl-2-methyl-N-[[4-(4-propan-2-yloxyphenoxy)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: 427.93

Molecular Weight (Monoisotopic): 427.1663

AlogP: 5.15

#Rotatable Bonds: 8

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa: 1.32

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.25

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