4-bromo-3-ethyl-1H-pyrazol-5-amine

• ChemBase ID: 285578
• Molecular Formular: C5H8BrN3
• Molecular Mass: 190.04112
• Monoisotopic Mass: 188.99015927
• SMILES: c1(c([nH]nc1CC)N)Br
• Canonical SMILES: CCc1n[nH]c(c1Br)N
• InChI: InChI=1S/C5H8BrN3/c1-2-3-4(6)5(7)9-8-3/h2H2,1H3,(H3,7,8,9)
• InChIKey: KHUIFIOOCHXSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-ethyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-bromo-5-ethyl-2H-pyrazol-3-amine
• Synonyms: 4-bromo-3-ethyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08669406
• PubChem SID: 180671109
• PubChem CID: 55254717

CALCULATED PROPERTIES

• Acid pKa: 13.674698
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1306497
• LogD (pH = 7.4): 1.1383542
• Log P: 1.1384535
• Molar Refractivity: 40.5403 cm^3
• Polarizability: 14.840338 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.74

Product Information

• Purity: 95%