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

• ChemBase ID: 274877
• Molecular Formular: C7H7BrF3N3S
• Molecular Mass: 302.1147896
• Monoisotopic Mass: 300.9496149
• SMILES: c1(c(cn(n1)CCC(=S)N)Br)C(F)(F)F
• Canonical SMILES: NC(=S)CCn1cc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C7H7BrF3N3S/c8-4-3-14(2-1-5(12)15)13-6(4)7(9,10)11/h3H,1-2H2,(H2,12,15)
• InChIKey: OBTWQVPVMWMMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839007
• PubChem SID: 164330787
• PubChem CID: 54593409

CALCULATED PROPERTIES

• Acid pKa: 12.77505
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2314525
• LogD (pH = 7.4): 2.2314544
• Log P: 2.2314804
• Molar Refractivity: 68.783 cm^3
• Polarizability: 21.557985 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.877

Product Information

• Purity: 95%