{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 40588
• Molecular Formular: C9H8F3N3OS
• Molecular Mass: 263.2395296
• Monoisotopic Mass: 263.03401755
• SMILES: c1(nn(c(c1)C(F)(F)F)c1nc(cs1)CO)C
• Canonical SMILES: OCc1csc(n1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C9H8F3N3OS/c1-5-2-7(9(10,11)12)15(14-5)8-13-6(3-16)4-17-8/h2,4,16H,3H2,1H3
• InChIKey: WRCVSUNIPJDPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[3-Methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}methanol

Database IDs

• CAS Number: 959582-07-1
• MDL Number: MFCD07366540
• PubChem SID: 162045351
• PubChem CID: 2763602

CALCULATED PROPERTIES

• Acid pKa: 13.938369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6453683
• LogD (pH = 7.4): 1.6454479
• Log P: 1.645449
• Molar Refractivity: 55.8378 cm^3
• Polarizability: 20.21141 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%