5-ethynyl-1H-pyrazole

• ChemBase ID: 814032
• Molecular Formular: C5H4N2
• Molecular Mass: 92.09866
• Monoisotopic Mass: 92.03744814
• SMILES: [nH]1nccc1C#C
• Canonical SMILES: C#Cc1ccn[nH]1
• InChI: InChI=1S/C5H4N2/c1-2-5-3-4-6-7-5/h1,3-4H,(H,6,7)
• InChIKey: KUOWLAMMSCRRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-1H-pyrazole
• IUPAC Traditional name: 3-ethynyl-2H-pyrazole
• Synonyms: 5-ethynyl-1H-pyrazole

Database IDs

• CAS Number: 23486-70-6

CALCULATED PROPERTIES

• Acid pKa: 10.441379
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.34802905
• LogD (pH = 7.4): 0.3478783
• Log P: 0.3482662
• Molar Refractivity: 24.7952 cm^3
• Polarizability: 9.711649 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%