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

• ChemBase ID: 59263
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: c1(c(cn[nH]1)Br)C(C)C
• Canonical SMILES: CC(c1[nH]ncc1Br)C
• InChI: InChI=1S/C6H9BrN2/c1-4(2)6-5(7)3-8-9-6/h3-4H,1-2H3,(H,8,9)
• InChIKey: LYGXWTVFFARCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60061-60-1
• MDL Number: MFCD16249535; MFCD14657923
• PubChem SID: 162064026
• PubChem CID: 21724012

CALCULATED PROPERTIES

• Acid pKa: 13.393537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1331506
• LogD (pH = 7.4): 2.133236
• Log P: 2.133239
• Molar Refractivity: 41.5135 cm^3
• Polarizability: 15.460615 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.525

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%