5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

• ChemBase ID: 253692
• Molecular Formular: C5H6F3N3OS
• Molecular Mass: 213.1808496
• Monoisotopic Mass: 213.01836749
• SMILES: N1(C(C(F)(F)F)(CC=N1)O)C(=S)N
• Canonical SMILES: NC(=S)N1N=CCC1(O)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3OS/c6-5(7,8)4(12)1-2-10-11(4)3(9)13/h2,12H,1H2,(H2,9,13)
• InChIKey: ADMRFPOKULDTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
• IUPAC Traditional name: 5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
• Synonyms: 5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

Database IDs

• MDL Number: MFCD03150934
• PubChem SID: 164309602
• PubChem CID: 3248045

CALCULATED PROPERTIES

• Acid pKa: 9.104178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5846595
• LogD (pH = 7.4): 0.57639515
• Log P: 0.58477134
• Molar Refractivity: 42.9335 cm^3
• Polarizability: 15.876562 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.677

Product Information

• Purity: 95%