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

• ChemBase ID: 17072
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1(c2nc3c(c(c2)C(=O)O)cccc3)n(ncc1)C
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1ccnn1C
• InChI: InChI=1S/C14H11N3O2/c1-17-13(6-7-15-17)12-8-10(14(18)19)9-4-2-3-5-11(9)16-12/h2-8H,1H3,(H,18,19)
• InChIKey: KROALECUONLWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-5-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methylpyrazol-3-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(1-methyl-1H-pyrazol-5-yl)quinoline-4-carboxylic acid; 2-(2-Methyl-2H-pyrazol-3-yl)-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD04969978
• PubChem SID: 160980379
• PubChem CID: 3159573

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5630338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23269969
• LogD (pH = 7.4): -1.1880927
• Log P: 2.1694202
• Molar Refractivity: 80.7806 cm^3
• Polarizability: 28.808685 Å^3
• Polar Surface Area: 68.01 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false