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

• ChemBase ID: 6848
• Molecular Formular: C17H16FN3O3
• Molecular Mass: 329.3256432
• Monoisotopic Mass: 329.11756961
• SMILES: c12c(ncc(c1Oc1ccc(cc1)F)C(=O)OCC)n(nc2C)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Oc1ccc(cc1)F)c(C)nn2C
• InChI: InChI=1S/C17H16FN3O3/c1-4-23-17(22)13-9-19-16-14(10(2)20-21(16)3)15(13)24-12-7-5-11(18)6-8-12/h5-9H,4H2,1-3H3
• InChIKey: FOQKYRVPJNXAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-fluorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(4-fluorophenoxy)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• Synonyms: ethyl 4-(4-fluorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate; Ethyl 1,3-dimethyl-4-(4-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate; Ethyl 1,3-dimethyl-4-(4-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate 97%

Database IDs

• CAS Number: 174842-35-4
• MDL Number: MFCD00067965
• PubChem SID: 160970155
• PubChem CID: 2737175

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7043107
• LogD (pH = 7.4): 2.7044163
• Log P: 2.7044177
• Molar Refractivity: 96.9074 cm^3
• Polarizability: 32.905727 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-111.5°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%