1-ethyl-4-ethynyl-1H-pyrazole

• ChemBase ID: 235775
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: n1n(cc(C#C)c1)CC
• Canonical SMILES: CCn1cc(cn1)C#C
• InChI: InChI=1S/C7H8N2/c1-3-7-5-8-9(4-2)6-7/h1,5-6H,4H2,2H3
• InChIKey: GRNLVMIFGKUZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17281919
• PubChem SID: 164291685
• PubChem CID: 22042601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9087243
• LogD (pH = 7.4): 0.9087488
• Log P: 0.9087491
• Molar Refractivity: 44.8823 cm^3
• Polarizability: 13.312849 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%