[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]methanol

• ChemBase ID: 40797
• Molecular Formular: C8H7F3N2OS
• Molecular Mass: 236.2141896
• Monoisotopic Mass: 236.02311851
• SMILES: c12c(nn(c1sc(c2)CO)C)C(F)(F)F
• Canonical SMILES: OCc1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C8H7F3N2OS/c1-13-7-5(2-4(3-14)15-7)6(12-13)8(9,10)11/h2,14H,3H2,1H3
• InChIKey: YSHWBUOEHZKSIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]methanol
• IUPAC Traditional name: [1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]methanol
• Synonyms: [1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]methanol; [1-Methyl-3-(trifluoromethyl)-1H-thieno-[2,3-c]pyrazol-5-yl]methanol

Database IDs

• MDL Number: MFCD01936006
• PubChem SID: 162045560
• PubChem CID: 2775692

CALCULATED PROPERTIES

• Acid pKa: 14.147857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1845176
• LogD (pH = 7.4): 2.1845176
• Log P: 2.1845176
• Molar Refractivity: 59.5211 cm^3
• Polarizability: 18.246609 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 92 °C; 88-92°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%