4-bromo-1-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 58210
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(cc(c(n1)C(=O)O)Br)C(C)C
• Canonical SMILES: OC(=O)c1nn(cc1Br)C(C)C
• InChI: InChI=1S/C7H9BrN2O2/c1-4(2)10-3-5(8)6(9-10)7(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: ZLQGMHAFGMQGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-1-isopropylpyrazole-3-carboxylic acid
• Synonyms: 4-Bromo-1-isopropyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805228
• PubChem SID: 162062973
• PubChem CID: 19619894

CALCULATED PROPERTIES

• Acid pKa: 3.067566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4142065
• LogD (pH = 7.4): -1.4793639
• Log P: 1.9866747
• Molar Refractivity: 58.6358 cm^3
• Polarizability: 18.000544 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false