2-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 122192
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1c([nH]nc1)C
• Canonical SMILES: O=C1N(Cc2cn[nH]c2C)C(=O)c2c1cccc2
• InChI: InChI=1S/C13H11N3O2/c1-8-9(6-14-15-8)7-16-12(17)10-4-2-3-5-11(10)13(16)18/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: HDKHFSZTKGBPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(3-methyl-2H-pyrazol-4-yl)methyl]isoindole-1,3-dione
• Synonyms: 2-((5-methyl-1H-pyrazol-4-yl)methyl)isoindoline-1,3-dione

Database IDs

• PubChem SID: 162216545
• PubChem CID: 16394836

CALCULATED PROPERTIES

• Acid pKa: 14.318855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1449977
• LogD (pH = 7.4): 1.1453135
• Log P: 1.1453176
• Molar Refractivity: 67.6612 cm^3
• Polarizability: 24.16183 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true