N-(1-Oleyl)-1,5-bis(4-chlorophenyl)-1H-pyrazole-3-carboxamide

ID: ALA457440

Chembl Id: CHEMBL457440

PubChem CID: 25147743

Max Phase: Preclinical

Molecular Formula: C34H45Cl2N3O

Molecular Weight: 582.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C34H45Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-34(40)32-27-33(28-18-20-29(35)21-19-28)39(38-32)31-24-22-30(36)23-25-31/h9-10,18-25,27H,2-8,11-17,26H2,1H3,(H,37,40)/b10-9-

Standard InChI Key:  QBIRJKIKHWVOEU-KTKRTIGZSA-N

Alternative Forms

1. Parent:

   

   ALA457440

   1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]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: 582.66

Molecular Weight (Monoisotopic): 581.2940

AlogP: 10.61

#Rotatable Bonds: 19

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 11.48

CX LogD: 11.48

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: -0.61

References

1. Alvarado M, Goya P, Macías-González M, Pavón FJ, Serrano A, Jagerovic N, Elguero J, Gutiérrez-Rodríguez A, García-Granda S, Suardíaz M, Rodríguez de Fonseca F..  (2008)  Antiobesity designed multiple ligands: Synthesis of pyrazole fatty acid amides and evaluation as hypophagic agents.,  16  (23): [PMID:18952442] [10.1016/j.bmc.2008.10.023]

Source

Source(1):

• Scientific Literature