6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 247688
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: c1(nc(no1)CC)C1=NNC(=O)CC1
• Canonical SMILES: CCc1nc(on1)C1=NNC(=O)CC1
• InChI: InChI=1S/C8H10N4O2/c1-2-6-9-8(14-12-6)5-3-4-7(13)11-10-5/h2-4H2,1H3,(H,11,13)
• InChIKey: PQBCORDVTXTXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2,3,4,5-tetrahydropyridazin-3-one

Database IDs

• MDL Number: MFCD18916543
• PubChem SID: 164303598
• PubChem CID: 56766714

CALCULATED PROPERTIES

• Acid pKa: 11.660305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4770673
• LogD (pH = 7.4): 0.47704583
• Log P: 0.47706765
• Molar Refractivity: 48.978 cm^3
• Polarizability: 17.750246 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.007

Product Information

• Purity: 95%