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

• ChemBase ID: 31342
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: n1(nc(cc1C)C)Cc1nc2c(c(C(=O)O)c1)cccc2
• Canonical SMILES: Cc1nn(c(c1)C)Cc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H15N3O2/c1-10-7-11(2)19(18-10)9-12-8-14(16(20)21)13-5-3-4-6-15(13)17-12/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: FDFSWSNDSXVJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971153
• PubChem SID: 160994649
• PubChem CID: 6485409

CALCULATED PROPERTIES

• Acid pKa: 3.7608619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.421054
• LogD (pH = 7.4): -1.0018189
• Log P: 1.757036
• Molar Refractivity: 89.9705 cm^3
• Polarizability: 30.957043 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