2-methyl-3-(3-methyl-1H-pyrazol-1-yl)quinoline-4-carboxylic acid

• ChemBase ID: 122191
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1(c2c(c3c(nc2C)cccc3)C(=O)O)nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)c1c(C)nc2c(c1C(=O)O)cccc2
• InChI: InChI=1S/C15H13N3O2/c1-9-7-8-18(17-9)14-10(2)16-12-6-4-3-5-11(12)13(14)15(19)20/h3-8H,1-2H3,(H,19,20)
• InChIKey: FQXCQCYEPLKWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(3-methyl-1H-pyrazol-1-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-3-(3-methylpyrazol-1-yl)quinoline-4-carboxylic acid
• Synonyms: 2-methyl-3-(3-methyl-1H-pyrazol-1-yl)quinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162216544
• PubChem CID: 7017868

CALCULATED PROPERTIES

• Acid pKa: 3.6441793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14184524
• LogD (pH = 7.4): -1.2389264
• Log P: 1.7650387
• Molar Refractivity: 74.7802 cm^3
• Polarizability: 29.886175 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true