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

• ChemBase ID: 55811
• Molecular Formular: C15H15ClFN5O
• Molecular Mass: 335.7639032
• Monoisotopic Mass: 335.09491603
• SMILES: C1CNCc2c1n(nc2c1onc(n1)c1ccc(cc1)F)C.Cl
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)c1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C15H14FN5O.ClH/c1-21-12-6-7-17-8-11(12)13(19-21)15-18-14(20-22-15)9-2-4-10(16)5-3-9;/h2-5,17H,6-8H2,1H3;1H
• InChIKey: KVHAJBDZSYLSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103451
• PubChem SID: 162060574
• PubChem CID: 56777516

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8415493
• LogD (pH = 7.4): 0.656788
• Log P: 2.3074253
• Molar Refractivity: 112.4801 cm^3
• Polarizability: 30.496778 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false