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

• ChemBase ID: 115610
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12c(c(C(=O)N3CCNCC3)cn(c2)CCOC)nn(c1=O)c1ccccc1
• Canonical SMILES: COCCn1cc(C(=O)N2CCNCC2)c2c(c1)c(=O)n(n2)c1ccccc1
• InChI: InChI=1S/C20H23N5O3/c1-28-12-11-23-13-16(19(26)24-9-7-21-8-10-24)18-17(14-23)20(27)25(22-18)15-5-3-2-4-6-15/h2-6,13-14,21H,7-12H2,1H3
• InChIKey: APCNVLYYGUBNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986699
• PubChem SID: 162100397
• PubChem CID: 44116772

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8570523
• LogD (pH = 7.4): -0.1431368
• Log P: 0.41698378
• Molar Refractivity: 105.4278 cm^3
• Polarizability: 39.93916 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.13

Product Information

• Purity: 95+%