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

• ChemBase ID: 115606
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c12c(c(C(=O)N3CCNCC3)cn(c2)CC2OCCC2)nn(c1=O)c1ccccc1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc2c1nn(c2=O)c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C22H25N5O3/c28-21(26-10-8-23-9-11-26)18-14-25(13-17-7-4-12-30-17)15-19-20(18)24-27(22(19)29)16-5-2-1-3-6-16/h1-3,5-6,14-15,17,23H,4,7-13H2
• InChIKey: CNJSILKAONZCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986695
• PubChem SID: 162100915
• PubChem CID: 44116768

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.391496
• LogD (pH = 7.4): 0.32242763
• Log P: 0.88254833
• Molar Refractivity: 112.639 cm^3
• Polarizability: 42.891346 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.523

Product Information

• Purity: 95+%