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

ID: ALA456402

Chembl Id: CHEMBL456402

PubChem CID: 25147744

Max Phase: Preclinical

Molecular Formula: C32H44ClN3O

Molecular Weight: 522.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1

Standard InChI:  InChI=1S/C32H44ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-34-32(37)30-26-31(27-21-23-28(33)24-22-27)36(35-30)29-19-16-15-17-20-29/h15-17,19-24,26H,2-14,18,25H2,1H3,(H,34,37)

Standard InChI Key:  PJTGDFJEROSRTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA456402

   5-(4-chlorophenyl)-N-hexadecyl-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: 522.18

Molecular Weight (Monoisotopic): 521.3173

AlogP: 9.40

#Rotatable Bonds: 18

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: 10.35

CX LogD: 10.35

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -0.98

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