5-bromo-2-(1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 66875
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: c1(ncc(cn1)Br)n1nccc1
• Canonical SMILES: Brc1cnc(nc1)n1cccn1
• InChI: InChI=1S/C7H5BrN4/c8-6-4-9-7(10-5-6)12-3-1-2-11-12/h1-5H
• InChIKey: XQBZYQWGCLJVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(pyrazol-1-yl)pyrimidine
• Synonyms: 5-Bromo-2-pyrazol-1-yl-pyrimidine

Database IDs

• CAS Number: 883230-94-2
• MDL Number: MFCD07375184
• PubChem SID: 162032611
• PubChem CID: 45789783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5830674
• LogD (pH = 7.4): 1.5830923
• Log P: 1.5830926
• Molar Refractivity: 48.6528 cm^3
• Polarizability: 17.899654 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%