3-oxo-2-phenyl-5-propyl-2H,3H,5H-pyrazolo[4,3-c]pyridine-7-carboxylic acid

• ChemBase ID: 115600
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: c12c(c(cn(c2)CCC)C(=O)O)nn(c1=O)c1ccccc1
• Canonical SMILES: CCCn1cc(C(=O)O)c2c(c1)c(=O)n(n2)c1ccccc1
• InChI: InChI=1S/C16H15N3O3/c1-2-8-18-9-12-14(13(10-18)16(21)22)17-19(15(12)20)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,21,22)
• InChIKey: RKAIQZFHMHMAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2-phenyl-5-propyl-2H,3H,5H-pyrazolo[4,3-c]pyridine-7-carboxylic acid
• IUPAC Traditional name: 3-oxo-2-phenyl-5-propylpyrazolo[4,3-c]pyridine-7-carboxylic acid
• Synonyms: 3-oxo-2-phenyl-5-propyl-3,5-dihydro-2H-pyrazolo[4,3-c]pyridine-7-carboxylic acid

Database IDs

• MDL Number: MFCD11986689
• PubChem SID: 162100349
• PubChem CID: 33677916

CALCULATED PROPERTIES

• Acid pKa: 4.01522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.742887
• LogD (pH = 7.4): -0.91208124
• Log P: 2.2388084
• Molar Refractivity: 81.2859 cm^3
• Polarizability: 30.390594 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.831

Product Information

• Purity: 95+%