tert-butyl 2-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-1-yl]benzoate

• ChemBase ID: 53661
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: n1(nc(cc1C)CO)c1c(C(=O)OC(C)(C)C)cccc1
• Canonical SMILES: OCc1nn(c(c1)C)c1ccccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20N2O3/c1-11-9-12(10-19)17-18(11)14-8-6-5-7-13(14)15(20)21-16(2,3)4/h5-9,19H,10H2,1-4H3
• InChIKey: JSUMGDDPPJMABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-1-yl]benzoate
• IUPAC Traditional name: tert-butyl 2-[3-(hydroxymethyl)-5-methylpyrazol-1-yl]benzoate
• Synonyms: tert-Butyl 2-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-1-yl]benzoate

Database IDs

• MDL Number: MFCD17392913
• PubChem SID: 162058424
• PubChem CID: 51000231

CALCULATED PROPERTIES

• Acid pKa: 14.078002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6301525
• LogD (pH = 7.4): 2.630184
• Log P: 2.6301844
• Molar Refractivity: 81.694 cm^3
• Polarizability: 31.573856 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%