[3-(4-bromo-1H-pyrazol-1-yl)propyl]dimethylamine

• ChemBase ID: 292381
• Molecular Formular: C8H14BrN3
• Molecular Mass: 232.12086
• Monoisotopic Mass: 231.03710946
• SMILES: CN(C)CCCn1cc(Br)cn1
• Canonical SMILES: CN(CCCn1ncc(c1)Br)C
• InChI: InChI=1S/C8H14BrN3/c1-11(2)4-3-5-12-7-8(9)6-10-12/h6-7H,3-5H2,1-2H3
• InChIKey: ZUSVTHQIASKDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-bromo-1H-pyrazol-1-yl)propyl]dimethylamine
• IUPAC Traditional name: [3-(4-bromopyrazol-1-yl)propyl]dimethylamine
• Synonyms: 3-(4-Bromo-1H-pyrazol-1-yl)-N,N-dimethylpropan-1-amine

Database IDs

• CAS Number: 847818-53-5
• PubChem SID: 180677912
• PubChem CID: 21859708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1668959
• LogD (pH = 7.4): -0.99014705
• Log P: 1.2484628
• Molar Refractivity: 65.4687 cm^3
• Polarizability: 20.60214 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%