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

• ChemBase ID: 17810
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(n(ncc1Cl)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1C(=O)O)Cl
• InChI: InChI=1S/C6H7ClN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)
• InChIKey: ZGZXVMWVZJUGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-ethylpyrazole-3-carboxylic acid
• Synonyms: 4-Chloro-2-ethyl-2H-pyrazole-3-carboxylic acid; 4-chloro-1-ethyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 400756-39-0
• MDL Number: MFCD02090839
• PubChem SID: 160981117
• PubChem CID: 589707

CALCULATED PROPERTIES

• Acid pKa: 3.1815772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3558605
• LogD (pH = 7.4): -2.5092332
• Log P: 0.93954253
• Molar Refractivity: 51.6485 cm^3
• Polarizability: 15.160034 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.918

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%