ethyl 1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 117920
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCn1c(c(cn1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnn(c1C)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H17N3O4/c1-3-24-17(23)14-10-18-20(11(14)2)9-8-19-15(21)12-6-4-5-7-13(12)16(19)22/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: CPNIIHDPRDAVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-methylpyrazole-4-carboxylate
• Synonyms: ethyl 1-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-5-methyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD16631862
• PubChem SID: 162089722
• PubChem CID: 45496697

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7064978
• LogD (pH = 7.4): 1.7065259
• Log P: 1.7065263
• Molar Refractivity: 99.1275 cm^3
• Polarizability: 32.31988 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.202

Product Information

• Purity: 95+%