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

• ChemBase ID: 121107
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: c1(n(nc(c1Br)CC(C)C)C)C(=O)O
• Canonical SMILES: CC(Cc1nn(c(c1Br)C(=O)O)C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-5(2)4-6-7(10)8(9(13)14)12(3)11-6/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: LNSXSLVRAARNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215460
• PubChem CID: 24728993

CALCULATED PROPERTIES

• Acid pKa: 3.188745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.012630911
• LogD (pH = 7.4): -1.1383549
• Log P: 2.3109362
• Molar Refractivity: 68.0859 cm^3
• Polarizability: 21.51581 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true