2-(5-methyl-1H-pyrazol-3-yl)pyrazine

• ChemBase ID: 41784
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1c(cc([nH]1)C)c1nccnc1
• Canonical SMILES: Cc1[nH]nc(c1)c1nccnc1
• InChI: InChI=1S/C8H8N4/c1-6-4-7(12-11-6)8-5-9-2-3-10-8/h2-5H,1H3,(H,11,12)
• InChIKey: XNDQRIIOZMSTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-pyrazol-3-yl)pyrazine
• IUPAC Traditional name: 2-(5-methyl-1H-pyrazol-3-yl)pyrazine
• Synonyms: 2-(5-Methyl-1H-pyrazol-3-yl)pyrazine

Database IDs

• MDL Number: MFCD08056640
• PubChem SID: 162046547
• PubChem CID: 18704281

CALCULATED PROPERTIES

• Acid pKa: 14.168982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46053684
• LogD (pH = 7.4): 0.46057177
• Log P: 0.4605723
• Molar Refractivity: 44.9735 cm^3
• Polarizability: 18.073025 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 123 °C; 122-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%