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

• ChemBase ID: 41783
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: c1(n[nH]cc1)c1nccnc1
• Canonical SMILES: c1cnc(cn1)c1n[nH]cc1
• InChI: InChI=1S/C7H6N4/c1-2-10-11-6(1)7-5-8-3-4-9-7/h1-5H,(H,10,11)
• InChIKey: XBSVVLLAMHTBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 111781-54-5
• MDL Number: MFCD09860600; MFCD03618495
• PubChem SID: 162046546
• PubChem CID: 15865548

CALCULATED PROPERTIES

• Acid pKa: 14.0794325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26099774
• LogD (pH = 7.4): 0.2610103
• Log P: 0.26101097
• Molar Refractivity: 39.8238 cm^3
• Polarizability: 16.309309 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%