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

• ChemBase ID: 58807
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: [nH]1cc(cn1)CCN1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1N(CCc2c[nH]nc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C13H11N3O2/c17-12-10-3-1-2-4-11(10)13(18)16(12)6-5-9-7-14-15-8-9/h1-4,7-8H,5-6H2,(H,14,15)
• InChIKey: FLPXNNZKIUNNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16618465
• PubChem SID: 162063570
• PubChem CID: 51342108

CALCULATED PROPERTIES

• Acid pKa: 14.383895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2342765
• LogD (pH = 7.4): 1.2344157
• Log P: 1.2344174
• Molar Refractivity: 67.2665 cm^3
• Polarizability: 24.239784 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false