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

• ChemBase ID: 33929
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1(c(cc(n1)CC(=O)OC)O)c1ncccc1
• Canonical SMILES: COC(=O)Cc1nn(c(c1)O)c1ccccn1
• InChI: InChI=1S/C11H11N3O3/c1-17-11(16)7-8-6-10(15)14(13-8)9-4-2-3-5-12-9/h2-6,15H,7H2,1H3
• InChIKey: YMVAIFGDEJDZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11852577
• PubChem SID: 160997236
• PubChem CID: 17609481

CALCULATED PROPERTIES

• Acid pKa: 6.3251452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3315556
• LogD (pH = 7.4): 0.35819128
• Log P: 1.3910677
• Molar Refractivity: 59.5152 cm^3
• Polarizability: 22.789324 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false