5-(2-ethoxyphenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-7-thione

• ChemBase ID: 168368
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1ccc(c(c1)c1nc2c(c(=S)[nH]1)n(nc2CCC)C)OCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=S)c1ccccc1OCC)C
• InChI: InChI=1S/C17H20N4OS/c1-4-8-12-14-15(21(3)20-12)17(23)19-16(18-14)11-9-6-7-10-13(11)22-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,23)
• InChIKey: TUBOOZSGASWZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyphenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-7-thione
• IUPAC Traditional name: 5-(2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidine-7-thione
• Synonyms: 5-(2-Ethoxyphenyl)-1,4-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidine-7-thione; 5-(2-Ethoxyphenyl)-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidine-7-thione

Database IDs

• CAS Number: 479074-06-1
• PubChem SID: 162262500
• PubChem CID: 23139633

CALCULATED PROPERTIES

• Acid pKa: 11.5554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3409567
• LogD (pH = 7.4): 3.3409302
• Log P: 3.3409572
• Molar Refractivity: 109.8634 cm^3
• Polarizability: 36.319958 Å^3
• Polar Surface Area: 51.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E892710

Sildenafil impurity.