ethyl 2-(3-hydroxy-1H-pyrazol-4-yl)acetate

• ChemBase ID: 71711
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(c(n[nH]c1)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c[nH]nc1O
• InChI: InChI=1S/C7H10N2O3/c1-2-12-6(10)3-5-4-8-9-7(5)11/h4H,2-3H2,1H3,(H2,8,9,11)
• InChIKey: BRORSPQRZOXSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-hydroxy-1H-pyrazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-hydroxy-1H-pyrazol-4-yl)acetate
• Synonyms: Ethyl (3-hydroxy-1H-pyrazol-4-yl)acetate

Database IDs

• PubChem SID: 162103820
• PubChem CID: 16761720

CALCULATED PROPERTIES

• Acid pKa: 7.978135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7073348
• LogD (pH = 7.4): 0.60840476
• Log P: 0.7087723
• Molar Refractivity: 42.8651 cm^3
• Polarizability: 15.965568 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT