2-(1-benzyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 242387
• Molecular Formular: C18H13N3O2
• Molecular Mass: 303.31472
• Monoisotopic Mass: 303.10077667
• SMILES: N1(C(=O)c2c(C1=O)cccc2)c1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C1N(c2cnn(c2)Cc2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H13N3O2/c22-17-15-8-4-5-9-16(15)18(23)21(17)14-10-19-20(12-14)11-13-6-2-1-3-7-13/h1-10,12H,11H2
• InChIKey: XGSLFFUZXMQEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(1-benzylpyrazol-4-yl)isoindole-1,3-dione
• Synonyms: 2-(1-benzyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD22578487
• PubChem SID: 164298297
• PubChem CID: 71757009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7273772
• LogD (pH = 7.4): 2.7273905
• Log P: 2.7273908
• Molar Refractivity: 97.5051 cm^3
• Polarizability: 32.25516 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.908

Product Information

• Purity: 95%