2-(tribromo-1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 79036
• Molecular Formular: C5H6Br3N3
• Molecular Mass: 347.83324
• Monoisotopic Mass: 344.81118321
• SMILES: n1(c(c(c(n1)Br)Br)Br)CCN
• Canonical SMILES: NCCn1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C5H6Br3N3/c6-3-4(7)10-11(2-1-9)5(3)8/h1-2,9H2
• InChIKey: ZVTDQJKYKUSBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tribromo-1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(tribromopyrazol-1-yl)ethanamine
• Synonyms: 2-(3,4,5-tribromo-1H-pyrazol-1-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD01763565
• PubChem SID: 162043799
• PubChem CID: 2774609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1837702
• LogD (pH = 7.4): -0.3563629
• Log P: 1.8162575
• Molar Refractivity: 66.4038 cm^3
• Polarizability: 21.627672 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true