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

• ChemBase ID: 122195
• Molecular Formular: C16H14ClN3O2
• Molecular Mass: 315.75426
• Monoisotopic Mass: 315.07745438
• SMILES: n1(nc(c(c1C)Cl)C)Cc1nc2c(c(C(=O)O)c1)cccc2
• Canonical SMILES: OC(=O)c1cc(Cn2nc(c(c2C)Cl)C)nc2c1cccc2
• InChI: InChI=1S/C16H14ClN3O2/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: ZZWQAHYMOUVCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216548
• PubChem CID: 7018639

CALCULATED PROPERTIES

• Acid pKa: 3.6190572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0272362
• LogD (pH = 7.4): -0.39776686
• Log P: 2.7008924
• Molar Refractivity: 94.7753 cm^3
• Polarizability: 32.85955 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true