4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-7-ol

• ChemBase ID: 118833
• Molecular Formular: C20H16N4O
• Molecular Mass: 328.36724
• Monoisotopic Mass: 328.13241115
• SMILES: c1(c(nn2c1CCC2)c1ncccc1)c1c2c(cc(cc2)O)ncc1
• Canonical SMILES: Oc1ccc2c(c1)nccc2c1c2CCCn2nc1c1ccccn1
• InChI: InChI=1S/C20H16N4O/c25-13-6-7-14-15(8-10-22-17(14)12-13)19-18-5-3-11-24(18)23-20(19)16-4-1-2-9-21-16/h1-2,4,6-10,12,25H,3,5,11H2
• InChIKey: ZDNICFYNWASODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-7-ol
• IUPAC Traditional name: 4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-7-ol
• Synonyms: 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-ol

Database IDs

• CAS Number: 476474-11-0
• MDL Number: MFCD12923353
• PubChem SID: 162103186
• PubChem CID: 9945309

CALCULATED PROPERTIES

• Acid pKa: 8.681499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3336735
• LogD (pH = 7.4): 3.3298397
• Log P: 3.352225
• Molar Refractivity: 106.1772 cm^3
• Polarizability: 40.13675 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.92453

Product Information

• Purity: 95+%