4-bromo-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 120759
• Molecular Formular: C10H11BrN4O2
• Molecular Mass: 299.12394
• Monoisotopic Mass: 298.00653761
• SMILES: c1(c2c(nn(c2C)C)C)c(c([nH]n1)C(=O)O)Br
• Canonical SMILES: Cc1nn(c(c1c1n[nH]c(c1Br)C(=O)O)C)C
• InChI: InChI=1S/C10H11BrN4O2/c1-4-6(5(2)15(3)14-4)8-7(11)9(10(16)17)13-12-8/h1-3H3,(H,12,13)(H,16,17)
• InChIKey: MUYNFZZIMWSLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-(trimethylpyrazol-4-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-bromo-1',3',5'-trimethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid

Database IDs

• PubChem SID: 162215112
• PubChem CID: 56723841

CALCULATED PROPERTIES

• Acid pKa: 3.4942513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6888736
• LogD (pH = 7.4): -1.9886204
• Log P: 1.0349975
• Molar Refractivity: 77.9107 cm^3
• Polarizability: 25.455667 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true