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

• ChemBase ID: 34190
• Molecular Formular: C13H12N4O3
• Molecular Mass: 272.25938
• Monoisotopic Mass: 272.09094026
• SMILES: n1n(c(cc1CC(=O)OC)O)c1[nH]c2c(n1)cccc2
• Canonical SMILES: COC(=O)Cc1nn(c(c1)O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H12N4O3/c1-20-12(19)7-8-6-11(18)17(16-8)13-14-9-4-2-3-5-10(9)15-13/h2-6,18H,7H2,1H3,(H,14,15)
• InChIKey: WXZOESBZOHFYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04221988
• PubChem SID: 160997497
• PubChem CID: 973130

CALCULATED PROPERTIES

• Acid pKa: 6.1882944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8756167
• LogD (pH = 7.4): 0.85167986
• Log P: 1.8601867
• Molar Refractivity: 69.7424 cm^3
• Polarizability: 27.95196 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false