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

• ChemBase ID: 255167
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c1(c(nc2c(c1C)cccc2)Cn1nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(Cn2cccn2)nc2c(c1C)cccc2
• InChI: InChI=1S/C15H13N3O2/c1-10-11-5-2-3-6-12(11)17-13(14(10)15(19)20)9-18-8-4-7-16-18/h2-8H,9H2,1H3,(H,19,20)
• InChIKey: BTNFSBWKXZCRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971465
• PubChem SID: 164311077
• PubChem CID: 28819186

CALCULATED PROPERTIES

• Acid pKa: 2.2449622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41261038
• LogD (pH = 7.4): -0.8533447
• Log P: 1.0519103
• Molar Refractivity: 85.2705 cm^3
• Polarizability: 29.19317 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%