6-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 124040
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1(c2n[nH]c(=O)cc2)nc(cc1C)C
• Canonical SMILES: Cc1cc(nn1c1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C9H10N4O/c1-6-5-7(2)13(12-6)8-3-4-9(14)11-10-8/h3-5H,1-2H3,(H,11,14)
• InChIKey: BZPBXAFQGVLSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3,5-dimethylpyrazol-1-yl)-2H-pyridazin-3-one
• Synonyms: 6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazin-3(2H)-one

Database IDs

• PubChem SID: 162218393
• PubChem CID: 687076

CALCULATED PROPERTIES

• Acid pKa: 10.095361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18614674
• LogD (pH = 7.4): -0.18609257
• Log P: -0.18530701
• Molar Refractivity: 63.6144 cm^3
• Polarizability: 19.020285 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true