methyl 2-(3-hydroxy-1H-pyrazol-5-yl)acetate

• ChemBase ID: 261928
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: n1[nH]c(cc1O)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cc(n[nH]1)O
• InChI: InChI=1S/C6H8N2O3/c1-11-6(10)3-4-2-5(9)8-7-4/h2H,3H2,1H3,(H2,7,8,9)
• InChIKey: ILAOSMPTMZUXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-hydroxy-1H-pyrazol-5-yl)acetate
• IUPAC Traditional name: methyl 2-(5-hydroxy-2H-pyrazol-3-yl)acetate
• Synonyms: methyl 2-(3-hydroxy-1H-pyrazol-5-yl)acetate

Database IDs

• MDL Number: MFCD09837412
• PubChem SID: 164317838
• PubChem CID: 322984

CALCULATED PROPERTIES

• Acid pKa: 8.114264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27091604
• LogD (pH = 7.4): 0.19695863
• Log P: 0.27196547
• Molar Refractivity: 37.994 cm^3
• Polarizability: 14.149932 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.153

Product Information

• Purity: 95%