1-tert-butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 40143
• Molecular Formular: C9H11F3N2O2
• Molecular Mass: 236.1910496
• Monoisotopic Mass: 236.07726226
• SMILES: n1(ncc(c1C(F)(F)F)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1cnn(c1C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C9H11F3N2O2/c1-8(2,3)14-6(9(10,11)12)5(4-13-14)7(15)16/h4H,1-3H3,(H,15,16)
• InChIKey: LBPZUNLSYYEDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(tert-Butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 1-tert-butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 142818-02-8
• MDL Number: MFCD04124379
• PubChem SID: 162044906
• PubChem CID: 1482039

CALCULATED PROPERTIES

• Acid pKa: 3.2990313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27548584
• LogD (pH = 7.4): -1.516296
• Log P: 1.910498
• Molar Refractivity: 61.8744 cm^3
• Polarizability: 18.208021 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C; 115 - 117 °C; 115-117°C
• Hydrophobicity(logP): 1.678

Safety Information

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

Product Information

• Purity: >95%; 95%