3-benzyl-5-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2,4-oxadiazole hydrochloride

• ChemBase ID: 55814
• Molecular Formular: C16H18ClN5O
• Molecular Mass: 331.80002
• Monoisotopic Mass: 331.1199879
• SMILES: C1CNCc2c1n(nc2c1onc(n1)Cc1ccccc1)C.Cl
• Canonical SMILES: Cn1nc(c2c1CCNC2)c1onc(n1)Cc1ccccc1.Cl
• InChI: InChI=1S/C16H17N5O.ClH/c1-21-13-7-8-17-10-12(13)15(19-21)16-18-14(20-22-16)9-11-5-3-2-4-6-11;/h2-6,17H,7-10H2,1H3;1H
• InChIKey: WBQBNZOGFYYXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2,4-oxadiazole hydrochloride
• IUPAC Traditional name: 3-benzyl-5-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2,4-oxadiazole hydrochloride
• Synonyms: 3-(3-Benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-4,5,6,7 -tetrahydro-1H-pyrazolo[4,3-c]pyridine HCl

Database IDs

• MDL Number: MFCD19103454
• PubChem SID: 162060577
• PubChem CID: 56773783

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0257694
• LogD (pH = 7.4): 0.47252962
• Log P: 2.1232324
• Molar Refractivity: 106.1989 cm^3
• Polarizability: 31.899992 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false