2-{4-[1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 43566
• Molecular Formular: C15H20F3N5O
• Molecular Mass: 343.3474096
• Monoisotopic Mass: 343.16199495
• SMILES: n1c(cc(c2c1n(nc2C)C)C(F)(F)F)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1cc(c2c(n1)n(C)nc2C)C(F)(F)F
• InChI: InChI=1S/C15H20F3N5O/c1-10-13-11(15(16,17)18)9-12(19-14(13)21(2)20-10)23-5-3-22(4-6-23)7-8-24/h9,24H,3-8H2,1-2H3
• InChIKey: TWHKFVDHEAYOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[1,3-Dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]piperazino}-1-ethanol

Database IDs

• CAS Number: 952183-75-4
• MDL Number: MFCD09607952
• PubChem SID: 162048329
• PubChem CID: 24213849

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47453156
• LogD (pH = 7.4): 1.1282784
• Log P: 1.438511
• Molar Refractivity: 96.7345 cm^3
• Polarizability: 31.343641 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%