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

• ChemBase ID: 28402
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: c1(n(ncc1Br)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1C(=O)O)Br
• InChI: InChI=1S/C6H7BrN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)
• InChIKey: QBZXHFRMFOYDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-ethyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-2-ethylpyrazole-3-carboxylic acid
• Synonyms: 4-Bromo-1-ethyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 514800-97-6
• MDL Number: MFCD02090837
• PubChem SID: 160991709
• PubChem CID: 606054

CALCULATED PROPERTIES

• Acid pKa: 3.178299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1947312
• LogD (pH = 7.4): -2.34517
• Log P: 1.1042504
• Molar Refractivity: 54.4665 cm^3
• Polarizability: 16.215395 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%