ethyl 4-(butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate hydrochloride

• ChemBase ID: 103927
• Molecular Formular: C16H25ClN4O2
• Molecular Mass: 340.8483
• Monoisotopic Mass: 340.16660374
• SMILES: Cl.CCCCNc1c(c(C)nc2c1cnn2CC)C(=O)OCC
• Canonical SMILES: CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC.Cl
• InChI: InChI=1S/C16H24N4O2.ClH/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3;/h10H,5-9H2,1-4H3,(H,17,19);1H
• InChIKey: TUIXDPUEMQXVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate hydrochloride
• IUPAC Traditional name: tracazolate hydrochloride
• Synonyms: 4-(Butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b] pyridine-5-carboxylic acid ethyl ester; TRACAZOLATE

Database IDs

• CAS Number: 41094-88-6
• EC Number: 255-214-9
• PubChem SID: 162091358
• PubChem CID: 24871267

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3651068
• LogD (pH = 7.4): 2.8524797
• Log P: 2.8649135
• Molar Refractivity: 99.2662 cm^3
• Polarizability: 33.22078 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true