5-[2-ethoxy-5-(piperidine-1-sulfonyl)phenyl]-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 175694
• Molecular Formular: C22H29N5O4S
• Molecular Mass: 459.56176
• Monoisotopic Mass: 459.19402543
• SMILES: n1c([nH]c2c(c1=O)n(nc2CCC)C)c1cc(ccc1OCC)S(=O)(=O)N1CCCCC1
• Canonical SMILES: CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H29N5O4S/c1-4-9-17-19-20(26(3)25-17)22(28)24-21(23-19)16-14-15(10-11-18(16)31-5-2)32(29,30)27-12-7-6-8-13-27/h10-11,14H,4-9,12-13H2,1-3H3,(H,23,24,28)
• InChIKey: LOJSLWNUHMOFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-ethoxy-5-(piperidine-1-sulfonyl)phenyl]-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 5-[2-ethoxy-5-(piperidine-1-sulfonyl)phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: 5-[2-Ethoxy-5-(1-piperidinylsulfonyl)phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one; 1-[[3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]piperidine; Norneo Sildenafil

Database IDs

• CAS Number: 371959-09-0
• PubChem SID: 164231604
• PubChem CID: 1896867

CALCULATED PROPERTIES

• Acid pKa: 7.2480927
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.865145
• LogD (pH = 7.4): 2.5185187
• Log P: 2.8724473
• Molar Refractivity: 135.5324 cm^3
• Polarizability: 46.966053 Å^3
• Polar Surface Area: 105.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 190-193°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N824300

A Sildenafil (S435000) analog