4-bromo-1-ethyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 122167
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: c1(c(cn(n1)CC)Br)C(=O)O
• Canonical SMILES: CCn1cc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C6H7BrN2O2/c1-2-9-3-4(7)5(8-9)6(10)11/h3H,2H2,1H3,(H,10,11)
• InChIKey: NEGPTEWNTIRADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03074558
• PubChem SID: 162216520
• PubChem CID: 853515

CALCULATED PROPERTIES

• Acid pKa: 3.0679417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8304538
• LogD (pH = 7.4): -1.8958906
• Log P: 1.5700997
• Molar Refractivity: 54.217 cm^3
• Polarizability: 16.218039 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

Product Information

• Purity: 95%