2-[5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 99956
• Molecular Formular: C8H4F3N3O2S
• Molecular Mass: 263.1964696
• Monoisotopic Mass: 262.99763204
• SMILES: n1(c2nc(cs2)C(=O)O)c(ccn1)C(F)(F)F
• Canonical SMILES: OC(=O)c1csc(n1)n1nccc1C(F)(F)F
• InChI: InChI=1S/C8H4F3N3O2S/c9-8(10,11)5-1-2-12-14(5)7-13-4(3-17-7)6(15)16/h1-3H,(H,15,16)
• InChIKey: BVVFTLNQFROILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 1-(4-Carboxy-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole; 2-[5-(Trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09836179
• PubChem SID: 162086202
• PubChem CID: 26986201

CALCULATED PROPERTIES

• Acid pKa: 3.166765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06734339
• LogD (pH = 7.4): -1.208118
• Log P: 2.2433898
• Molar Refractivity: 51.8368 cm^3
• Polarizability: 18.583714 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C

Safety Information

• Storage Warning: Irritant/Store under Argon