N-(1-Hexadecyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide

ID: ALA515838

Chembl Id: CHEMBL515838

PubChem CID: 44588401

Max Phase: Preclinical

Molecular Formula: C33H44Cl3N3O

Molecular Weight: 605.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C

Standard InChI:  InChI=1S/C33H44Cl3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-37-33(40)31-25(2)32(26-17-19-27(34)20-18-26)39(38-31)30-22-21-28(35)24-29(30)36/h17-22,24H,3-16,23H2,1-2H3,(H,37,40)

Standard InChI Key:  SELCMUBIMDJGAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA515838

   5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-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: 605.09

Molecular Weight (Monoisotopic): 603.2550

AlogP: 11.02

#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: 12.07

CX LogD: 12.07

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -0.92

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