2-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanethioamide

• ChemBase ID: 274880
• Molecular Formular: C6H5BrF3N3S
• Molecular Mass: 288.0882096
• Monoisotopic Mass: 286.93396484
• SMILES: c1(nn(cc1Br)CC(=S)N)C(F)(F)F
• Canonical SMILES: NC(=S)Cn1cc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C6H5BrF3N3S/c7-3-1-13(2-4(11)14)12-5(3)6(8,9)10/h1H,2H2,(H2,11,14)
• InChIKey: BKLVFJJYDRCABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanethioamide
• IUPAC Traditional name: 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethanethioamide
• Synonyms: 2-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanethioamide

Database IDs

• MDL Number: MFCD18839009
• PubChem SID: 164330790
• PubChem CID: 54593411

CALCULATED PROPERTIES

• Acid pKa: 11.475805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9940517
• LogD (pH = 7.4): 1.9940841
• Log P: 1.9944676
• Molar Refractivity: 64.0836 cm^3
• Polarizability: 19.795452 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%