ethyl 4-(butylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase ID: 126441
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: O=C(c1cnc2n(CC)ncc2c1NCCCC)OCC
• Canonical SMILES: CCCCNc1c(cnc2c1cnn2CC)C(=O)OCC
• InChI: InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)
• InChIKey: IQNQAOGGWGCROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(butylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: cartazolato
• Synonyms: Cartazolate

Database IDs

• CAS Number: 34966-41-1
• PubChem SID: 162220775
• PubChem CID: 37015
• Chemspider ID: 33966
• Unique Ingredient Identifier: 8K93Z46WPY
• Wikipedia Title: Cartazolate

CALCULATED PROPERTIES

• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6542537
• LogD (pH = 7.4): 2.7324295
• Log P: 2.7335434
• Molar Refractivity: 94.6747 cm^3
• Polarizability: 31.45829 Å^3

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled