5-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 118530
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: c1(cc([nH]n1)O)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)O
• 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-hydroxy-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-hydroxy-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12195917
• PubChem SID: 162098504
• PubChem CID: 3084676

CALCULATED PROPERTIES

• Acid pKa: 3.0982115
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6924438
• LogD (pH = 7.4): -4.611381
• Log P: 0.10658873
• Molar Refractivity: 27.8638 cm^3
• Polarizability: 10.310427 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.274

Product Information

• Purity: 95+%