1-ethyl-1H-pyrazole

• ChemBase ID: 33679
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: n1n(ccc1)CC
• Canonical SMILES: CCn1cccn1
• InChI: InChI=1S/C5H8N2/c1-2-7-5-3-4-6-7/h3-5H,2H2,1H3
• InChIKey: FLNMQGISZVYIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrazole
• IUPAC Traditional name: 1-ethylpyrazole
• Synonyms: 1-Ethyl-1H-pyrazole; 1-Ethylpyrazole

Database IDs

• CAS Number: 2817-71-2
• MDL Number: MFCD03444367
• PubChem SID: 160996986
• PubChem CID: 498446

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7577768
• LogD (pH = 7.4): 0.7579121
• Log P: 0.7579138
• Molar Refractivity: 39.71 cm^3
• Polarizability: 10.735261 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.786

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%