tert-butyl 1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate

• ChemBase ID: 288560
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: O=C(N1CCc2c([nH]nc2)C1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]nc2)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-5-4-8-6-12-13-9(8)7-14/h6H,4-5,7H2,1-3H3,(H,12,13)
• InChIKey: XSHYMCSSTAWZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 1H,4H,5H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate
• Synonyms: tert-Butyl 4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate

Database IDs

• CAS Number: 871726-73-7
• PubChem SID: 180674091
• PubChem CID: 57345832

CALCULATED PROPERTIES

• Acid pKa: 13.659078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0787601
• LogD (pH = 7.4): 1.0788598
• Log P: 1.0788614
• Molar Refractivity: 61.1756 cm^3
• Polarizability: 23.064646 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%