3-(4-bromo-1H-pyrazol-1-yl)-2-methyl-2-(methylamino)propanenitrile

• ChemBase ID: 283317
• Molecular Formular: C8H11BrN4
• Molecular Mass: 243.10374
• Monoisotopic Mass: 242.01670837
• SMILES: n1(ncc(c1)Br)CC(C#N)(NC)C
• Canonical SMILES: CC(C#N)(NC)Cn1cc(cn1)Br
• InChI: InChI=1S/C8H11BrN4/c1-8(5-10,11-2)6-13-4-7(9)3-12-13/h3-4,11H,6H2,1-2H3
• InChIKey: XYWRAIXRQSEARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-1H-pyrazol-1-yl)-2-methyl-2-(methylamino)propanenitrile
• IUPAC Traditional name: 3-(4-bromopyrazol-1-yl)-2-methyl-2-(methylamino)propanenitrile
• Synonyms: 3-(4-bromo-1H-pyrazol-1-yl)-2-methyl-2-(methylamino)propanenitrile

Database IDs

• MDL Number: MFCD16134952
• PubChem SID: 180668848
• PubChem CID: 54595722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7530835
• LogD (pH = 7.4): 0.9822427
• Log P: 0.98610944
• Molar Refractivity: 64.8311 cm^3
• Polarizability: 20.598137 Å^3
• Polar Surface Area: 53.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 0.349

Product Information

• Purity: 95%