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

ID: ALA456820

Chembl Id: CHEMBL456820

PubChem CID: 24896636

Max Phase: Preclinical

Molecular Formula: C34H46ClN3O

Molecular Weight: 548.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1

Standard InChI:  InChI=1S/C34H46ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-36-34(39)32-28-33(29-23-25-30(35)26-24-29)38(37-32)31-21-18-17-19-22-31/h9-10,17-19,21-26,28H,2-8,11-16,20,27H2,1H3,(H,36,39)/b10-9-

Standard InChI Key:  IOEQILIYUDHSJY-KTKRTIGZSA-N

Alternative Forms

1. Parent:

   

   ALA456820

   5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-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: 548.22

Molecular Weight (Monoisotopic): 547.3329

AlogP: 9.96

#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: 10.88

CX LogD: 10.88

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.12

Np Likeness Score: -0.66

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