5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 40125
• Molecular Formular: C8H5F3N2S
• Molecular Mass: 218.1989096
• Monoisotopic Mass: 218.01255383
• SMILES: c1(n[nH]c(c1)c1sccc1)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c(c1)c1cccs1)(F)F
• InChI: InChI=1S/C8H5F3N2S/c9-8(10,11)7-4-5(12-13-7)6-2-1-3-14-6/h1-4H,(H,12,13)
• InChIKey: RAQSZNBGFKBCNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(thiophen-2-yl)-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 5-(2-Thienyl)-3-(trifluoromethyl)-1H-pyrazole; 5-(Thien-2-yl)-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 26974-16-3
• MDL Number: MFCD00459838
• PubChem SID: 162044888
• PubChem CID: 612732

CALCULATED PROPERTIES

• Acid pKa: 10.005381
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8854892
• LogD (pH = 7.4): 2.8844533
• Log P: 2.885503
• Molar Refractivity: 47.2507 cm^3
• Polarizability: 17.911455 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

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

Product Information

• Purity: >95%