5-(3-methoxypropyl)-2-phenyl-7-(piperazine-1-carbonyl)-2H,3H,5H-pyrazolo[4,3-c]pyridin-3-one

• ChemBase ID: 115611
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c12c(c(C(=O)N3CCNCC3)cn(c2)CCCOC)nn(c1=O)c1ccccc1
• Canonical SMILES: COCCCn1cc(C(=O)N2CCNCC2)c2c(c1)c(=O)n(n2)c1ccccc1
• InChI: InChI=1S/C21H25N5O3/c1-29-13-5-10-24-14-17(20(27)25-11-8-22-9-12-25)19-18(15-24)21(28)26(23-19)16-6-3-2-4-7-16/h2-4,6-7,14-15,22H,5,8-13H2,1H3
• InChIKey: JAPPKUFPXIWMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxypropyl)-2-phenyl-7-(piperazine-1-carbonyl)-2H,3H,5H-pyrazolo[4,3-c]pyridin-3-one
• IUPAC Traditional name: 5-(3-methoxypropyl)-2-phenyl-7-(piperazine-1-carbonyl)pyrazolo[4,3-c]pyridin-3-one
• Synonyms: 5-(3-methoxypropyl)-2-phenyl-7-(piperazin-1-ylcarbonyl)-2,5-dihydro-3H-pyrazolo[4,3-c]pyridin-3-one

Database IDs

• MDL Number: MFCD11986700
• PubChem SID: 162101420
• PubChem CID: 44116773

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7971436
• LogD (pH = 7.4): -0.08317771
• Log P: 0.47694352
• Molar Refractivity: 110.2932 cm^3
• Polarizability: 41.776314 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.312

Product Information

• Purity: 95+%