5-ethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 256147
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(c(n(nc1)c1ncccc1)CC)C(=O)O
• Canonical SMILES: CCc1c(cnn1c1ccccn1)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-2-9-8(11(15)16)7-13-14(9)10-5-3-4-6-12-10/h3-7H,2H2,1H3,(H,15,16)
• InChIKey: YGUYAMAJYZDTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1-(pyridin-2-yl)pyrazole-4-carboxylic acid
• Synonyms: 5-ethyl-1-pyridin-2-yl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09260313
• PubChem SID: 164312057
• PubChem CID: 25313256

CALCULATED PROPERTIES

• Acid pKa: 3.2543044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43290135
• LogD (pH = 7.4): -1.6243459
• Log P: 1.6769904
• Molar Refractivity: 59.5062 cm^3
• Polarizability: 21.80617 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%