4-bromo-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 124726
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: c1(c(c(n[nH]1)CC(C)C)Br)C(=O)O
• Canonical SMILES: CC(Cc1n[nH]c(c1Br)C(=O)O)C
• InChI: InChI=1S/C8H11BrN2O2/c1-4(2)3-5-6(9)7(8(12)13)11-10-5/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: MKXAFJVHUHMBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-(2-methylpropyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-bromo-3-isobutyl-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162219079
• PubChem CID: 10868602

CALCULATED PROPERTIES

• Acid pKa: 3.4013987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.092057854
• LogD (pH = 7.4): -1.2170172
• Log P: 2.1872602
• Molar Refractivity: 52.8699 cm^3
• Polarizability: 19.789894 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true