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

• ChemBase ID: 28310
• Molecular Formular: C7H7F2N3O4
• Molecular Mass: 235.1449864
• Monoisotopic Mass: 235.04046216
• SMILES: c1(c(nn(c1C)CC(=O)O)C(F)F)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)[N+](=O)[O-])C(F)F
• InChI: InChI=1S/C7H7F2N3O4/c1-3-6(12(15)16)5(7(8)9)10-11(3)2-4(13)14/h7H,2H2,1H3,(H,13,14)
• InChIKey: DDUHAPRAGZZKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969938
• PubChem SID: 160991617
• PubChem CID: 1419117

CALCULATED PROPERTIES

• Acid pKa: 2.9159284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9739993
• LogD (pH = 7.4): -2.9190958
• Log P: 0.56467885
• Molar Refractivity: 58.2507 cm^3
• Polarizability: 16.909883 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.107

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%