1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-5-(5-{2-[4-(trifluoromethyl)phenyl]ethynyl}thiophen-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 129936
• Molecular Formular: C30H25Cl2F3N4OS
• Molecular Mass: 617.5119096
• Monoisotopic Mass: 616.10782246
• SMILES: O=C(c1nn(c2ccc(Cl)cc2Cl)c(c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CC)NN1CCCCC1
• Canonical SMILES: CCc1c(nn(c1c1ccc(s1)C#Cc1ccc(cc1)C(F)(F)F)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
• InChI: InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
• InChIKey: VQOCBFYUDSBDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-5-(5-{2-[4-(trifluoromethyl)phenyl]ethynyl}thiophen-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-5-(5-{2-[4-(trifluoromethyl)phenyl]ethynyl}thiophen-2-yl)pyrazole-3-carboxamide
• Synonyms: TM-38837

Database IDs

• PubChem SID: 162224222
• PubChem CID: 49779607
• Wikipedia Title: TM-38837

CALCULATED PROPERTIES

• Acid pKa: 12.318457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.656975
• LogD (pH = 7.4): 8.6570215
• Log P: 8.657026
• Molar Refractivity: 153.1113 cm^3
• Polarizability: 60.263184 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false