1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase ID: 30525
• Molecular Formular: C8H5F3N2O2S
• Molecular Mass: 250.1977096
• Monoisotopic Mass: 250.00238307
• SMILES: c12c(nn(c1sc(c2)C(=O)O)C)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C8H5F3N2O2S/c1-13-6-3(2-4(16-6)7(14)15)5(12-13)8(9,10)11/h2H,1H3,(H,14,15)
• InChIKey: YBJKAEFBOTWXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid; 1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c] pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD01814674
• PubChem SID: 160993832
• PubChem CID: 2775691

CALCULATED PROPERTIES

• Acid pKa: 3.297512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42422572
• LogD (pH = 7.4): -0.81717813
• Log P: 2.6094503
• Molar Refractivity: 59.9614 cm^3
• Polarizability: 18.315062 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 258 °C; 255-258°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: >95%