4-ethyl-1H-pyrazole

• ChemBase ID: 71645
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: [nH]1cc(cn1)CC
• Canonical SMILES: CCc1c[nH]nc1
• InChI: InChI=1S/C5H8N2/c1-2-5-3-6-7-4-5/h3-4H,2H2,1H3,(H,6,7)
• InChIKey: IHNXHUNMFYXQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1H-pyrazole
• IUPAC Traditional name: 4-ethyl-1H-pyrazole
• Synonyms: 4-Ethyl-1H-pyrazole

Database IDs

• CAS Number: 17072-38-7
• MDL Number: MFCD18449289
• PubChem SID: 162037112
• PubChem CID: 12933274

CALCULATED PROPERTIES

• Acid pKa: 15.701429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2352475
• LogD (pH = 7.4): 1.2354177
• Log P: 1.2354199
• Molar Refractivity: 29.3876 cm^3
• Polarizability: 10.737967 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT