1H-pyrazole-3,4-dicarboxylic acid

• ChemBase ID: 815981
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: [nH]1nc(c(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C5H4N2O4/c8-4(9)2-1-6-7-3(2)5(10)11/h1H,(H,6,7)(H,8,9)(H,10,11)
• InChIKey: IKTPUTARUKSCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-3,4-dicarboxylic acid
• IUPAC Traditional name: 1H-pyrazole-3,4-dicarboxylic acid
• Synonyms: 1H-PYRAZOLE-3,4-DICARBOXYLIC ACID

Database IDs

• CAS Number: 31962-35-3

CALCULATED PROPERTIES

• Acid pKa: 3.35901
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9450552
• LogD (pH = 7.4): -6.019652
• Log P: -0.021554051
• Molar Refractivity: 33.8858 cm^3
• Polarizability: 12.14365 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%