Molecule ID: 3081355

IUPAC Name: 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide

Description: The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). It has a role as a CB2 receptor antagonist and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of pyrazoles, a secondary carboxamide, a member of monochlorobenzenes and a bridged compound.

SMILES: Cc1ccc(Cn2nc(C(O)=N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1

SELFIES: [C][C][=C][C][=C][Branch2][Branch1][Ring2][C][N][N][=C][Branch2][Ring1][#Branch2][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][Branch2][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P]

InChI: InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 46.9 Ų
- LogP: 7.4