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

• ChemBase ID: 115607
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12c(c(C(=O)N3CCNCC3)cn(c2)C)nn(c1=O)c1ccccc1
• Canonical SMILES: Cn1cc(C(=O)N2CCNCC2)c2c(c1)c(=O)n(n2)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-21-11-14(17(24)22-9-7-19-8-10-22)16-15(12-21)18(25)23(20-16)13-5-3-2-4-6-13/h2-6,11-12,19H,7-10H2,1H3
• InChIKey: CFLGUGAGTDEXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986696
• PubChem SID: 162100111
• PubChem CID: 44116769

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8100756
• LogD (pH = 7.4): -0.09616128
• Log P: 0.4639593
• Molar Refractivity: 94.3843 cm^3
• Polarizability: 35.553875 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.048

Product Information

• Purity: 95+%