2-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]quinoline-4-carboxylic acid

• ChemBase ID: 122207
• Molecular Formular: C16H14BrN3O2
• Molecular Mass: 360.20526
• Monoisotopic Mass: 359.0269387
• SMILES: n1(nc(c(c1C)Br)C)Cc1nc2c(c(C(=O)O)c1)cccc2
• Canonical SMILES: OC(=O)c1cc(Cn2nc(c(c2C)Br)C)nc2c1cccc2
• InChI: InChI=1S/C16H14BrN3O2/c1-9-15(17)10(2)20(19-9)8-11-7-13(16(21)22)12-5-3-4-6-14(12)18-11/h3-7H,8H2,1-2H3,(H,21,22)
• InChIKey: HQQAXKANKIEYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carboxylic acid
• Synonyms: 2-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)quinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162216560
• PubChem CID: 7018675

CALCULATED PROPERTIES

• Acid pKa: 3.6348615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1917411
• LogD (pH = 7.4): -0.23305872
• Log P: 2.818805
• Molar Refractivity: 97.5933 cm^3
• Polarizability: 33.7197 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true