3-ethyl-1H-pyrazole

• ChemBase ID: 60403
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: n1[nH]ccc1CC
• Canonical SMILES: CCc1cc[nH]n1
• InChI: InChI=1S/C5H8N2/c1-2-5-3-4-6-7-5/h3-4H,2H2,1H3,(H,6,7)
• InChIKey: CBNLNXLAIMQSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1H-pyrazole; 5-ethyl-1H-pyrazole
• IUPAC Traditional name: 3-ethyl-1H-pyrazole; 3-ethyl-2H-pyrazole
• Synonyms: 3-Ethyl-1H-pyrazole; 5-ethyl-1H-pyrazole

Database IDs

• CAS Number: 13808-71-4
• MDL Number: MFCD12755854; MFCD08701138
• PubChem SID: 162026144
• PubChem CID: 498459

CALCULATED PROPERTIES

• Acid pKa: 14.612173
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9990133
• LogD (pH = 7.4): 0.9995072
• Log P: 0.9995135
• Molar Refractivity: 29.4191 cm^3
• Polarizability: 10.736692 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%