1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283542
• Molecular Formular: C5H3F2N3O4
• Molecular Mass: 207.0918264
• Monoisotopic Mass: 207.00916203
• SMILES: c1(nn(c(c1)C(=O)O)C(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(c(c1)C(=O)O)C(F)F
• InChI: InChI=1S/C5H3F2N3O4/c6-5(7)9-2(4(11)12)1-3(8-9)10(13)14/h1,5H,(H,11,12)
• InChIKey: WMSRVPUDGZFSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-(difluoromethyl)-5-nitropyrazole-3-carboxylic acid
• Synonyms: 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD15976437
• PubChem SID: 180669073
• PubChem CID: 50896591

CALCULATED PROPERTIES

• Acid pKa: 3.3752286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6713525
• LogD (pH = 7.4): -1.9691548
• Log P: 1.4398899
• Molar Refractivity: 49.7422 cm^3
• Polarizability: 13.481901 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%