4-ethynyl-1,3,5-trimethyl-1H-pyrazole

• ChemBase ID: 309949
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: c1(c(n(nc1C)C)C)C#C
• Canonical SMILES: C#Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C8H10N2/c1-5-8-6(2)9-10(4)7(8)3/h1H,2-4H3
• InChIKey: LSZCMIHELJFHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-1,3,5-trimethyl-1H-pyrazole
• IUPAC Traditional name: 4-ethynyl-1,3,5-trimethylpyrazole
• Synonyms: 4-ethynyl-1,3,5-trimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD00481868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.88203424
• LogD (pH = 7.4): 0.8828621
• Log P: 0.88287264
• Molar Refractivity: 49.8749 cm^3
• Polarizability: 14.995816 Å^3
• Polar Surface Area: 17.82 Å^2