4-bromo-1-(prop-2-en-1-yl)-1H-pyrazol-3-amine

• ChemBase ID: 247402
• Molecular Formular: C6H8BrN3
• Molecular Mass: 202.05182
• Monoisotopic Mass: 200.99015927
• SMILES: c1(c(nn(c1)CC=C)N)Br
• Canonical SMILES: C=CCn1cc(c(n1)N)Br
• InChI: InChI=1S/C6H8BrN3/c1-2-3-10-4-5(7)6(8)9-10/h2,4H,1,3H2,(H2,8,9)
• InChIKey: VSTQUXKEIYKSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(prop-2-en-1-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-bromo-1-(prop-2-en-1-yl)pyrazol-3-amine
• Synonyms: 4-bromo-1-(prop-2-en-1-yl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD16780529
• PubChem SID: 164303312
• PubChem CID: 62499053

CALCULATED PROPERTIES

• Acid pKa: 19.004961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6652613
• LogD (pH = 7.4): 1.6666225
• Log P: 1.6666399
• Molar Refractivity: 56.7608 cm^3
• Polarizability: 16.445284 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.221

Product Information

• Purity: 95%