4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283632
• Molecular Formular: C6H4F3N3O4
• Molecular Mass: 239.1088696
• Monoisotopic Mass: 239.01539028
• SMILES: c1(c(nn(c1)CC(F)(F)F)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(nc1C(=O)O)CC(F)(F)F
• InChI: InChI=1S/C6H4F3N3O4/c7-6(8,9)2-11-1-3(12(15)16)4(10-11)5(13)14/h1H,2H2,(H,13,14)
• InChIKey: JYIYGHMDRUPKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
• Synonyms: 4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08696333
• PubChem SID: 180669163
• PubChem CID: 19619550

CALCULATED PROPERTIES

• Acid pKa: 3.4294891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71973836
• LogD (pH = 7.4): -2.055654
• Log P: 1.3396195
• Molar Refractivity: 54.6204 cm^3
• Polarizability: 15.176544 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0030

Product Information

• Purity: 95%