2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid

• ChemBase ID: 122190
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c1(c2nc3c(c(c2)C(=O)O)cccc3)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H15N3O2/c1-3-19-10(2)13(9-17-19)15-8-12(16(20)21)11-6-4-5-7-14(11)18-15/h4-9H,3H2,1-2H3,(H,20,21)
• InChIKey: CRNFDTHNNLRGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162216543
• PubChem CID: 7017785

CALCULATED PROPERTIES

• Acid pKa: 3.570157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8713664
• LogD (pH = 7.4): -0.55092514
• Log P: 2.6655324
• Molar Refractivity: 90.8014 cm^3
• Polarizability: 32.425613 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true