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

• ChemBase ID: 283488
• Molecular Formular: C5H4F2N2O2
• Molecular Mass: 162.0942664
• Monoisotopic Mass: 162.02408382
• SMILES: c1(cc(n[nH]1)C(=O)O)C(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C(=O)O)F
• InChI: InChI=1S/C5H4F2N2O2/c6-4(7)2-1-3(5(10)11)9-8-2/h1,4H,(H,8,9)(H,10,11)
• InChIKey: SVBYGDXOBUZSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 681034-51-5
• MDL Number: MFCD18809604; MFCD18262323
• PubChem SID: 180669019
• PubChem CID: 45082429

CALCULATED PROPERTIES

• Acid pKa: 3.1611292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6844364
• LogD (pH = 7.4): -2.8220575
• Log P: 0.62995213
• Molar Refractivity: 31.5911 cm^3
• Polarizability: 11.250669 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.732

Product Information

• Purity: 95%