1-benzyl-5-ethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 257788
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(n(nc1)Cc1ccccc1)CC)C(=O)O
• Canonical SMILES: CCc1n(ncc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-2-12-11(13(16)17)8-14-15(12)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,16,17)
• InChIKey: OGSXKBZCTOTDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-ethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-ethylpyrazole-4-carboxylic acid
• Synonyms: 1-benzyl-5-ethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11115930
• PubChem SID: 164313698
• PubChem CID: 28532236

CALCULATED PROPERTIES

• Acid pKa: 3.2659848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26508066
• LogD (pH = 7.4): -0.93296766
• Log P: 2.5052457
• Molar Refractivity: 76.5039 cm^3
• Polarizability: 24.430939 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.068

Product Information

• Purity: 95%