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

• ChemBase ID: 95959
• Molecular Formular: C10H9F3N2OS
• Molecular Mass: 262.2514696
• Monoisotopic Mass: 262.03876858
• SMILES: n1(c(cc(n1)c1ccc(s1)CO)C(F)(F)F)C
• Canonical SMILES: OCc1ccc(s1)c1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H9F3N2OS/c1-15-9(10(11,12)13)4-7(14-15)8-3-2-6(5-16)17-8/h2-4,16H,5H2,1H3
• InChIKey: RJIIPCWLMHMXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl}methanol
• IUPAC Traditional name: {5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl}methanol
• Synonyms: {5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-thienyl}methanol

Database IDs

• CAS Number: 465514-19-6
• MDL Number: MFCD03407368
• PubChem SID: 162082608
• PubChem CID: 2780713

CALCULATED PROPERTIES

• Acid pKa: 14.288359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3742597
• LogD (pH = 7.4): 2.3742688
• Log P: 2.3742688
• Molar Refractivity: 69.0667 cm^3
• Polarizability: 22.165304 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%