5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 117955
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C4H4N2O3/c7-3-1-2(4(8)9)5-6-3/h1H,(H,8,9)(H2,5,6,7)
• InChIKey: FERCTUUKKXAWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1,2-dihydropyrazole-3-carboxylic acid
• Synonyms: 5-Oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 37832-55-6
• MDL Number: MFCD08741874
• PubChem SID: 162089727
• PubChem CID: 3084676

CALCULATED PROPERTIES

• Acid pKa: 2.9457755
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1880047
• LogD (pH = 7.4): -3.3999782
• Log P: -1.1792029
• Molar Refractivity: 38.9469 cm^3
• Polarizability: 10.226673 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.391
• Hydrophobicity(logP): -0.322

Product Information

• Purity: 95%; 95+%