4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzoic acid

• ChemBase ID: 163732
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(=O)c2c(nc([nH]1)c1cc(ccc1OCC)C(=O)O)c(nn2C)CCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)O)C
• InChI: InChI=1S/C18H20N4O4/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(18(24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,24,25)(H,19,20,23)
• InChIKey: UUNWDXYDLDBMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzoic acid
• IUPAC Traditional name: 4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzoic acid
• Synonyms: 3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-benzoic Acid; 5-(5-Carboxy-2-ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

Database IDs

• CAS Number: 147676-78-6
• PubChem SID: 162257867
• PubChem CID: 21250779

CALCULATED PROPERTIES

• Acid pKa: 4.2373476
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8252633
• LogD (pH = 7.4): -0.89914477
• Log P: 2.1086705
• Molar Refractivity: 109.1287 cm^3
• Polarizability: 35.349575 Å^3
• Polar Surface Area: 105.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C177990

A comppund used in the preparation of Acetildenafil analogs.