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

• ChemBase ID: 16783
• Molecular Formular: C5H4F2N2O2
• Molecular Mass: 162.0942664
• Monoisotopic Mass: 162.02408382
• SMILES: c1(n(ncc1)C(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C5H4F2N2O2/c6-5(7)9-3(4(10)11)1-2-8-9/h1-2,5H,(H,10,11)
• InChIKey: QDABFWOLGXWIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 925199-97-9
• MDL Number: MFCD03420213
• PubChem SID: 160980090
• PubChem CID: 3154179

CALCULATED PROPERTIES

• Acid pKa: 3.427044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1571703
• LogD (pH = 7.4): -2.4907253
• Log P: 0.90544814
• Molar Refractivity: 42.104 cm^3
• Polarizability: 11.254438 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.557

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%