tert-butyl 5-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

• ChemBase ID: 65549
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c1(cnc2c(c1)cnn2C(=O)OC(C)(C)C)C#CCO
• Canonical SMILES: OCC#Cc1cnc2c(c1)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H15N3O3/c1-14(2,3)20-13(19)17-12-11(9-16-17)7-10(8-15-12)5-4-6-18/h7-9,18H,6H2,1-3H3
• InChIKey: NJDPLRXBHJEXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-(3-hydroxyprop-1-yn-1-yl)pyrazolo[3,4-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 5-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

Database IDs

• MDL Number: MFCD20487057
• PubChem SID: 162031288
• PubChem CID: 71299072

CALCULATED PROPERTIES

• Acid pKa: 14.08139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1456515
• LogD (pH = 7.4): 1.1456513
• Log P: 1.1456515
• Molar Refractivity: 71.0161 cm^3
• Polarizability: 28.104456 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