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

• ChemBase ID: 124175
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: c1(c(c(n[nH]1)C(C)C)Br)C(=O)O
• Canonical SMILES: CC(c1n[nH]c(c1Br)C(=O)O)C
• InChI: InChI=1S/C7H9BrN2O2/c1-3(2)5-4(8)6(7(11)12)10-9-5/h3H,1-2H3,(H,9,10)(H,11,12)
• InChIKey: WUTSFEOMMZCXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-isopropyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-bromo-3-isopropyl-1H-pyrazole-5-carboxylic acid; 4-bromo-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD13704082
• PubChem SID: 162218528
• PubChem CID: 45588614

CALCULATED PROPERTIES

• Acid pKa: 3.399821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09694532
• LogD (pH = 7.4): -1.4056815
• Log P: 1.9986588
• Molar Refractivity: 48.2948 cm^3
• Polarizability: 17.99876 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%