2-amino-3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanenitrile

• ChemBase ID: 282686
• Molecular Formular: C7H9BrN4
• Molecular Mass: 229.07716
• Monoisotopic Mass: 228.00105831
• SMILES: n1(ncc(c1)Br)CC(C#N)(N)C
• Canonical SMILES: CC(C#N)(Cn1cc(cn1)Br)N
• InChI: InChI=1S/C7H9BrN4/c1-7(10,4-9)5-12-3-6(8)2-11-12/h2-3H,5,10H2,1H3
• InChIKey: FIPNVUKDAABFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile
• Synonyms: 2-amino-3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD16134951
• PubChem SID: 180668217
• PubChem CID: 54595468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41441154
• LogD (pH = 7.4): 0.51011235
• Log P: 0.553529
• Molar Refractivity: 60.0565 cm^3
• Polarizability: 18.79257 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): -0.062

Product Information

• Purity: 95%