tert-butyl 5-[2-(trimethylsilyl)ethynyl]-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

• ChemBase ID: 65548
• Molecular Formular: C16H21N3O2Si
• Molecular Mass: 315.44234
• Monoisotopic Mass: 315.14030346
• SMILES: c1(cnc2c(c1)cnn2C(=O)OC(C)(C)C)C#C[Si](C)(C)C
• Canonical SMILES: O=C(n1ncc2c1ncc(c2)C#C[Si](C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H21N3O2Si/c1-16(2,3)21-15(20)19-14-13(11-18-19)9-12(10-17-14)7-8-22(4,5)6/h9-11H,1-6H3
• InChIKey: CEEFQZUQBYCYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-[2-(trimethylsilyl)ethynyl]-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-[2-(trimethylsilyl)ethynyl]pyrazolo[3,4-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 5-((trimethylsilyl)ethynyl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

Database IDs

• MDL Number: MFCD20487056
• PubChem SID: 162031287
• PubChem CID: 71299071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5704
• LogD (pH = 7.4): 3.5704
• Log P: 3.5704
• Molar Refractivity: 78.8049 cm^3
• Polarizability: 34.08063 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false