4-nitro-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 54286
• Molecular Formular: C5H2F3N3O4
• Molecular Mass: 225.0822896
• Monoisotopic Mass: 224.99974022
• SMILES: C(c1c([N+](=O)[O-])c([nH]n1)C(=O)O)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c([nH]nc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C5H2F3N3O4/c6-5(7,8)3-2(11(14)15)1(4(12)13)9-10-3/h(H,9,10)(H,12,13)
• InChIKey: PSUXBAOGDOGJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-nitro-5-(trifluoromethyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-Nitro-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11845715
• PubChem SID: 162059049
• PubChem CID: 17925798

CALCULATED PROPERTIES

• Acid pKa: 3.6804442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73024344
• LogD (pH = 7.4): -1.8738236
• Log P: 1.0586969
• Molar Refractivity: 39.8055 cm^3
• Polarizability: 13.515505 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%