4-bromo-1-ethyl-3-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 86539
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(c(c(c(n1)C)Br)C(=O)O)CC
• Canonical SMILES: CCn1nc(c(c1C(=O)O)Br)C
• InChI: InChI=1S/C7H9BrN2O2/c1-3-10-6(7(11)12)5(8)4(2)9-10/h3H2,1-2H3,(H,11,12)
• InChIKey: CABAIQRHBLZKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175276-99-0
• MDL Number: MFCD00173776
• PubChem SID: 162073655
• PubChem CID: 2744334

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.190622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0642684
• LogD (pH = 7.4): -2.2139523
• Log P: 1.2356206
• Molar Refractivity: 59.058 cm^3
• Polarizability: 17.929255 Å^3
• Polar Surface Area: 55.12 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant