3-{[(3-fluorophenyl)methoxy]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine hydrochloride

• ChemBase ID: 55794
• Molecular Formular: C15H19ClFN3O
• Molecular Mass: 311.7822632
• Monoisotopic Mass: 311.12006814
• SMILES: C1CNCc2c1n(nc2COCc1cccc(c1)F)C.Cl
• Canonical SMILES: Fc1cccc(c1)COCc1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C15H18FN3O.ClH/c1-19-15-5-6-17-8-13(15)14(18-19)10-20-9-11-3-2-4-12(16)7-11;/h2-4,7,17H,5-6,8-10H2,1H3;1H
• InChIKey: VVKRDEIWDIJLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-fluorophenyl)methoxy]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine hydrochloride
• IUPAC Traditional name: 3-{[(3-fluorophenyl)methoxy]methyl}-1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine hydrochloride
• Synonyms: 3-{[(3-Fluorobenzyl)oxy]methyl}-1-methyl-4,5,6,7-t etrahydro-1H-pyrazolo[4,3-c]pyridine hydrochloride

Database IDs

• MDL Number: MFCD19103433
• PubChem SID: 162060557
• PubChem CID: 56773763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3623004
• LogD (pH = 7.4): 0.27159408
• Log P: 1.5150665
• Molar Refractivity: 87.3808 cm^3
• Polarizability: 28.761156 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false