2-[5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 278289
• Molecular Formular: C7H6F3N3O4
• Molecular Mass: 253.1354496
• Monoisotopic Mass: 253.03104035
• SMILES: c1(c(c(n(n1)CC(=O)O)C)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H6F3N3O4/c1-3-5(13(16)17)6(7(8,9)10)11-12(3)2-4(14)15/h2H2,1H3,(H,14,15)
• InChIKey: YUTXBJXNUVCBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
• Synonyms: 2-[5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD00297973
• PubChem SID: 164334199
• PubChem CID: 7020514

CALCULATED PROPERTIES

• Acid pKa: 2.8096085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3502285
• LogD (pH = 7.4): -2.2109544
• Log P: 1.2823335
• Molar Refractivity: 59.1221 cm^3
• Polarizability: 16.909924 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%