5-(2-ethoxyphenyl)-2-methyl-3-propyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 168369
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1ccc(c(c1)c1nc2c(c(=O)[nH]1)nn(c2CCC)C)OCC
• Canonical SMILES: CCCc1n(C)nc2c1nc([nH]c2=O)c1ccccc1OCC
• InChI: InChI=1S/C17H20N4O2/c1-4-8-12-14-15(20-21(12)3)17(22)19-16(18-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22)
• InChIKey: PLIKMDAFNJLLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyphenyl)-2-methyl-3-propyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 5-(2-ethoxyphenyl)-2-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: 5-(2-Ethoxyphenyl)-2,6-dihydro-2-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one

Database IDs

• CAS Number: 501120-40-7
• PubChem SID: 162262501
• PubChem CID: 12051862

CALCULATED PROPERTIES

• Acid pKa: 8.354393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8065767
• LogD (pH = 7.4): 2.7668386
• Log P: 2.8071144
• Molar Refractivity: 102.0783 cm^3
• Polarizability: 32.961273 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E892730

Iso Sildenafil (I900800) derivative. Intermediate in the preparation of Iso Sildenafil and Iso Viagra.

REFERENCES

• El-Abadelah, M. et al.; J. Heterocyclic Chem. 39, 1055 (2002)