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

• ChemBase ID: 120833
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: c1(n(nc(c1Br)CCC)C)C(=O)O
• Canonical SMILES: CCCc1nn(c(c1Br)C(=O)O)C
• InChI: InChI=1S/C8H11BrN2O2/c1-3-4-5-6(9)7(8(12)13)11(2)10-5/h3-4H2,1-2H3,(H,12,13)
• InChIKey: KMTFOQPBLCPPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-2-methyl-5-propylpyrazole-3-carboxylic acid
• Synonyms: 4-bromo-1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162215186
• PubChem CID: 11507037

CALCULATED PROPERTIES

• Acid pKa: 3.1894124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2743245
• LogD (pH = 7.4): -1.4253621
• Log P: 2.0239172
• Molar Refractivity: 63.5373 cm^3
• Polarizability: 19.718996 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true