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

• ChemBase ID: 97855
• Molecular Formular: C10H7F3N2O2S
• Molecular Mass: 276.2349896
• Monoisotopic Mass: 276.01803313
• SMILES: n1c(c2ccc(s2)C(=O)O)cc(n1C)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(s1)c1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H7F3N2O2S/c1-15-8(10(11,12)13)4-5(14-15)6-2-3-7(18-6)9(16)17/h2-4H,1H3,(H,16,17)
• InChIKey: MGYVPTDPOYVOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
• Synonyms: 3-(5-Carboxythien-2-yl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole; 5-[1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 223499-20-5
• MDL Number: MFCD00206674
• PubChem SID: 162084382
• PubChem CID: 2775669

CALCULATED PROPERTIES

• Acid pKa: 3.3210368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63524616
• LogD (pH = 7.4): -0.62260664
• Log P: 2.7992015
• Molar Refractivity: 69.507 cm^3
• Polarizability: 22.19464 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-215°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%; 98%