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

• ChemBase ID: 17842
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c12c(cc(nc1cccc2)c1cn(nc1)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C15H13N3O2/c1-2-18-9-10(8-16-18)14-7-12(15(19)20)11-5-3-4-6-13(11)17-14/h3-9H,2H2,1H3,(H,19,20)
• InChIKey: RISILWSTJFAVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(1-ethylpyrazol-4-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(1-Ethyl-1H-pyrazol-4-yl)-quinoline-4-carboxylic acid; 2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD04969976
• PubChem SID: 160981149
• PubChem CID: 6485380

CALCULATED PROPERTIES

• Acid pKa: 3.5645413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6719314
• LogD (pH = 7.4): -0.7504652
• Log P: 2.6062272
• Molar Refractivity: 85.6517 cm^3
• Polarizability: 30.661957 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false