5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 82659
• Molecular Formular: C8H9BrN4OS
• Molecular Mass: 289.15226
• Monoisotopic Mass: 287.96804393
• SMILES: n1(nc(C)c(c1C)Br)Cc1nnc(o1)S
• Canonical SMILES: Sc1nnc(o1)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H9BrN4OS/c1-4-7(9)5(2)13(12-4)3-6-10-11-8(15)14-6/h3H2,1-2H3,(H,11,15)
• InChIKey: KPWNHJXAVOVBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 175202-84-3
• MDL Number: MFCD00052137
• PubChem SID: 162069778
• PubChem CID: 2778906

CALCULATED PROPERTIES

• Acid pKa: 6.3957424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0067525
• LogD (pH = 7.4): 0.15139633
• Log P: 1.0573264
• Molar Refractivity: 74.6737 cm^3
• Polarizability: 23.26032 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true