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

• ChemBase ID: 40574
• Molecular Formular: C9H6F3N3O2S
• Molecular Mass: 277.2230496
• Monoisotopic Mass: 277.01328211
• SMILES: c1(nn(c(c1)C(F)(F)F)c1nc(cs1)C(=O)O)C
• Canonical SMILES: Cc1nn(c(c1)C(F)(F)F)c1scc(n1)C(=O)O
• InChI: InChI=1S/C9H6F3N3O2S/c1-4-2-6(9(10,11)12)15(14-4)8-13-5(3-18-8)7(16)17/h2-3H,1H3,(H,16,17)
• InChIKey: FIHDHYCDPQIHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[3-Methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD03012088
• PubChem SID: 162045337
• PubChem CID: 737576

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0640235
• LogD (pH = 7.4): -1.0767381
• Log P: 2.1636493
• Molar Refractivity: 56.4283 cm^3
• Polarizability: 20.27973 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1801114

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

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

Product Information

• Purity: >95%