1-ethenyl-3-methyl-1H-pyrazole

• ChemBase ID: 137836
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: Cc1ccn(n1)C=C
• Canonical SMILES: Cc1ccn(n1)C=C
• InChI: InChI=1S/C6H8N2/c1-3-8-5-4-6(2)7-8/h3-5H,1H2,2H3
• InChIKey: HXPGEXSWCTYWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-3-methyl-1H-pyrazole
• IUPAC Traditional name: 1-ethenyl-3-methylpyrazole
• Synonyms: 3-Methyl-1-vinylpyrazole; 3-甲基-1-乙烯基吡唑

Database IDs

• CAS Number: 53551-92-1
• MDL Number: MFCD00192333
• PubChem SID: 162232097
• PubChem CID: 3016825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0366141
• LogD (pH = 7.4): 1.0371437
• Log P: 1.0371505
• Molar Refractivity: 43.2451 cm^3
• Polarizability: 12.413648 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H8N2