1-(3-bromopyridin-2-yl)-1H-pyrazol-4-amine

• ChemBase ID: 245416
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1(ncc(c1)N)c1ncccc1Br
• Canonical SMILES: Nc1cnn(c1)c1ncccc1Br
• InChI: InChI=1S/C8H7BrN4/c9-7-2-1-3-11-8(7)13-5-6(10)4-12-13/h1-5H,10H2
• InChIKey: JSMBDRXCGHZTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopyridin-2-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(3-bromopyridin-2-yl)pyrazol-4-amine
• Synonyms: 1-(3-bromopyridin-2-yl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD14651584
• PubChem SID: 164301326
• PubChem CID: 61375628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3756595
• LogD (pH = 7.4): 1.3756759
• Log P: 1.3756762
• Molar Refractivity: 54.8995 cm^3
• Polarizability: 19.864748 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%