5-[5-(2-chloro-1-hydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 170167
• Molecular Formular: C19H23ClN4O3
• Molecular Mass: 390.86392
• Monoisotopic Mass: 390.1458683
• SMILES: OC(c1ccc(c(c1)c1[nH]c2c(c(=O)n1)n(nc2CCC)C)OCC)CCl
• Canonical SMILES: CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)C(CCl)O)C
• InChI: InChI=1S/C19H23ClN4O3/c1-4-6-13-16-17(24(3)23-13)19(26)22-18(21-16)12-9-11(14(25)10-20)7-8-15(12)27-5-2/h7-9,14,25H,4-6,10H2,1-3H3,(H,21,22,26)
• InChIKey: QFQLUTUWAYYGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(2-chloro-1-hydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 5-[5-(2-chloro-1-hydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: Hydroxy Chlorodenafil

Database IDs

• PubChem SID: 164226077
• PubChem CID: 71748840

CALCULATED PROPERTIES

• Acid pKa: 7.492404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9214282
• LogD (pH = 7.4): 2.6854725
• Log P: 2.9256055
• Molar Refractivity: 117.2685 cm^3
• Polarizability: 39.331165 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H825115

Hydroxy Chlorodenafil is a related compound of Sildenafil (S435000) as phosphodiesterase inhibitor.