4-ethenyl-1-methyl-1H-pyrazole

• ChemBase ID: 239216
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: n1n(cc(c1)C=C)C
• Canonical SMILES: C=Cc1cnn(c1)C
• InChI: InChI=1S/C6H8N2/c1-3-6-4-7-8(2)5-6/h3-5H,1H2,2H3
• InChIKey: NRUZFGSVBJNUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenyl-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-ethenyl-1-methylpyrazole
• Synonyms: 4-ethenyl-1-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD20384539
• PubChem SID: 164295126
• PubChem CID: 21825964

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1377355
• LogD (pH = 7.4): 1.137807
• Log P: 1.137808
• Molar Refractivity: 44.6477 cm^3
• Polarizability: 12.413017 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%