3-(4-fluorophenoxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine hydrochloride

• ChemBase ID: 55801
• Molecular Formular: C14H17ClFN3O
• Molecular Mass: 297.7556832
• Monoisotopic Mass: 297.10441808
• SMILES: C1CNCc2c1n(nc2COc1ccc(cc1)F)C.Cl
• Canonical SMILES: Fc1ccc(cc1)OCc1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C14H16FN3O.ClH/c1-18-14-6-7-16-8-12(14)13(17-18)9-19-11-4-2-10(15)3-5-11;/h2-5,16H,6-9H2,1H3;1H
• InChIKey: YOLOJSXSCBQUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine hydrochloride
• IUPAC Traditional name: 3-(4-fluorophenoxymethyl)-1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine hydrochloride
• Synonyms: 3-[(4-Fluorophenoxy)methyl]-1-methyl-4,5,6,7-tetra hydro-1H-pyrazolo[4,3-c]pyridine hydrochloride

Database IDs

• MDL Number: MFCD19103440
• PubChem SID: 162060564
• PubChem CID: 56773770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3952923
• LogD (pH = 7.4): 0.2388958
• Log P: 1.4816185
• Molar Refractivity: 82.2769 cm^3
• Polarizability: 26.914934 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false