tert-butyl 5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

• ChemBase ID: 65553
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c1(cnc2c(c1)cnn2C(=O)OC(C)(C)C)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc2c(c1)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H17N3O4/c1-15(2,3)22-14(20)18-13-11(9-17-18)7-10(8-16-13)5-6-12(19)21-4/h5-9H,1-4H3/b6-5+
• InChIKey: WNHSOUPHNZQQCV-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487072
• PubChem SID: 162031292
• PubChem CID: 71299074

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.981225
• LogD (pH = 7.4): 1.981225
• Log P: 1.981225
• Molar Refractivity: 80.3393 cm^3
• Polarizability: 31.037714 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false