1-(3-bromopyridin-2-yl)-1H-pyrazol-3-amine

• ChemBase ID: 240743
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1(nc(cc1)N)c1ncccc1Br
• Canonical SMILES: Nc1ccn(n1)c1ncccc1Br
• InChI: InChI=1S/C8H7BrN4/c9-6-2-1-4-11-8(6)13-5-3-7(10)12-13/h1-5H,(H2,10,12)
• InChIKey: UCOOYSRSAXJTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopyridin-2-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(3-bromopyridin-2-yl)pyrazol-3-amine
• Synonyms: 1-(3-bromopyridin-2-yl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD14651586
• PubChem SID: 164296653
• PubChem CID: 61375821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9686716
• LogD (pH = 7.4): 1.9701152
• Log P: 1.9701337
• Molar Refractivity: 55.213 cm^3
• Polarizability: 19.857788 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%