5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 308510
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c1c(N2CCCC2)cn[nH]c1=O
• Canonical SMILES: O=c1[nH]ncc(c1)N1CCCC1
• InChI: InChI=1S/C8H11N3O/c12-8-5-7(6-9-10-8)11-3-1-2-4-11/h5-6H,1-4H2,(H,10,12)
• InChIKey: RMLQAKYTNNQTME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(pyrrolidin-1-yl)-2H-pyridazin-3-one
• Synonyms: 5-(1-pyrrolidinyl)-3(2H)-pyridazinone

Database IDs

• CAS Number: 1015846-81-7
• MDL Number: MFCD20502667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21556176
• LogD (pH = 7.4): -0.21595544
• Log P: -0.21555218
• Molar Refractivity: 47.1961 cm^3
• Polarizability: 16.861254 Å^3
• Polar Surface Area: 44.7 Å^2