1-[1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]-1,4-diazepane

• ChemBase ID: 43573
• Molecular Formular: C14H18F3N5
• Molecular Mass: 313.3214296
• Monoisotopic Mass: 313.15143026
• SMILES: n1c(cc(c2c1n(nc2C)C)C(F)(F)F)N1CCCNCC1
• Canonical SMILES: Cc1nn(c2c1c(cc(n2)N1CCNCCC1)C(F)(F)F)C
• InChI: InChI=1S/C14H18F3N5/c1-9-12-10(14(15,16)17)8-11(19-13(12)21(2)20-9)22-6-3-4-18-5-7-22/h8,18H,3-7H2,1-2H3
• InChIKey: BMPVWWUNGVVAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]-1,4-diazepane
• IUPAC Traditional name: 1-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]-1,4-diazepane
• Synonyms: 6-(1,4-Diazepan-1-yl)-1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine

Database IDs

• MDL Number: MFCD09607955
• PubChem SID: 162048336
• PubChem CID: 24213853

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3771054
• LogD (pH = 7.4): -0.33549008
• Log P: 1.8055248
• Molar Refractivity: 90.0129 cm^3
• Polarizability: 28.83586 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%