5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 129673
• Molecular Formular: C23H23BrCl2N4O
• Molecular Mass: 522.26492
• Monoisotopic Mass: 520.04322874
• SMILES: O=C(NN1CCCCC1)c1nn(c2ccc(Cl)cc2Cl)c(c2ccc(Br)cc2)c1CC
• Canonical SMILES: CCc1c(nn(c1c1ccc(cc1)Br)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
• InChI: InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
• InChIKey: HMXDWDSNPRNUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: surinabant
• Synonyms: Surinabant

Database IDs

• CAS Number: 288104-79-0
• PubChem SID: 162223962
• PubChem CID: 9849616
• CHEMBL: 189676
• Chemspider ID: 8025329
• Unique Ingredient Identifier: SF8R9VCB0X
• Wikipedia Title: Surinabant

CALCULATED PROPERTIES

• Acid pKa: 12.399623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.517219
• LogD (pH = 7.4): 6.5172696
• Log P: 6.517274
• Molar Refractivity: 130.2498 cm^3
• Polarizability: 51.145836 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false