4-bromo-5-cyclopropyl-1H-pyrazole

• ChemBase ID: 239444
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: c1(c(cn[nH]1)Br)C1CC1
• Canonical SMILES: Brc1cn[nH]c1C1CC1
• InChI: InChI=1S/C6H7BrN2/c7-5-3-8-9-6(5)4-1-2-4/h3-4H,1-2H2,(H,8,9)
• InChIKey: ZZSZXBMYZBRKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-cyclopropyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-cyclopropyl-2H-pyrazole
• Synonyms: 4-bromo-5-cyclopropyl-1H-pyrazole

Database IDs

• CAS Number: 957345-28-7
• MDL Number: MFCD14658056
• PubChem SID: 164295354
• PubChem CID: 51072269

CALCULATED PROPERTIES

• Acid pKa: 13.358446
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6694305
• LogD (pH = 7.4): 1.6695095
• Log P: 1.6695131
• Molar Refractivity: 39.7113 cm^3
• Polarizability: 14.772786 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.041

Product Information

• Purity: 95%