2-{pyrazolo[1,5-a]pyrimidin-7-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 242594
• Molecular Formular: C15H10N4O2
• Molecular Mass: 278.2655
• Monoisotopic Mass: 278.08037558
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1n2c(ncc1)ccn2
• Canonical SMILES: O=C1N(Cc2ccnc3n2ncc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H10N4O2/c20-14-11-3-1-2-4-12(11)15(21)18(14)9-10-5-7-16-13-6-8-17-19(10)13/h1-8H,9H2
• InChIKey: NLOZNSSVIQJDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{pyrazolo[1,5-a]pyrimidin-7-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{pyrazolo[1,5-a]pyrimidin-7-ylmethyl}isoindole-1,3-dione
• Synonyms: 2-{pyrazolo[1,5-a]pyrimidin-7-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD23143987
• PubChem SID: 164298504
• PubChem CID: 11380411

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2412697
• LogD (pH = 7.4): 1.2412997
• Log P: 1.2413001
• Molar Refractivity: 86.4172 cm^3
• Polarizability: 27.65321 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.621

Product Information

• Purity: 95%