2-(1H-pyrazol-4-yl)pyrazine

• ChemBase ID: 15529
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: c1(cnccn1)c1cn[nH]c1
• Canonical SMILES: c1cnc(cn1)c1c[nH]nc1
• InChI: InChI=1S/C7H6N4/c1-2-9-7(5-8-1)6-3-10-11-4-6/h1-5H,(H,10,11)
• InChIKey: RJLTUYDPHVYZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)pyrazine
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)pyrazine
• Synonyms: 2-(1H-Pyrazol-4-yl)pyrazine

Database IDs

• CAS Number: 849924-97-6
• MDL Number: MFCD02579320
• PubChem SID: 160978836
• PubChem CID: 4390886

CALCULATED PROPERTIES

• Acid pKa: 13.16192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12488806
• LogD (pH = 7.4): -0.124840714
• Log P: -0.12483936
• Molar Refractivity: 40.1958 cm^3
• Polarizability: 16.305824 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-174°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%