4-(4-bromo-1H-pyrazol-1-yl)pyridine

• ChemBase ID: 282736
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: n1(ncc(c1)Br)c1ccncc1
• Canonical SMILES: Brc1cnn(c1)c1ccncc1
• InChI: InChI=1S/C8H6BrN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h1-6H
• InChIKey: OMMHWBMJGFPIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrazol-1-yl)pyridine
• IUPAC Traditional name: 4-(4-bromopyrazol-1-yl)pyridine
• Synonyms: 4-(4-bromo-1H-pyrazol-1-yl)pyridine

Database IDs

• MDL Number: MFCD12824395
• PubChem SID: 180668267
• PubChem CID: 54595489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.65560675
• LogD (pH = 7.4): 1.2784258
• Log P: 1.6101445
• Molar Refractivity: 49.8856 cm^3
• Polarizability: 19.297794 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%