6-chloro-1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 43270
• Molecular Formular: C9H7ClF3N3
• Molecular Mass: 249.6201896
• Monoisotopic Mass: 249.02805958
• SMILES: n1c(cc(c2c1n(nc2C)C)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(c2c(n1)n(C)nc2C)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3N3/c1-4-7-5(9(11,12)13)3-6(10)14-8(7)16(2)15-4/h3H,1-2H3
• InChIKey: PSWVWFKPBJPTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 6-chloro-1,3-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
• Synonyms: 6-Chloro-1,3-dimethyl-4-(trifluoromethyl)-7-azaindazole; 6-Chloro-1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine

Database IDs

• MDL Number: MFCD09817432
• PubChem SID: 162048033
• PubChem CID: 24213820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4031103
• LogD (pH = 7.4): 2.4032125
• Log P: 2.403214
• Molar Refractivity: 65.5161 cm^3
• Polarizability: 19.843307 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51 °C; 49-51°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%