4-ethynyl-1-methyl-1H-pyrazole

• ChemBase ID: 235199
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: n1n(cc(C#C)c1)C
• Canonical SMILES: C#Cc1cnn(c1)C
• InChI: InChI=1S/C6H6N2/c1-3-6-4-7-8(2)5-6/h1,4-5H,2H3
• InChIKey: RACKOVAPLUVOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39806-89-8
• MDL Number: MFCD17281917
• PubChem SID: 164291109
• PubChem CID: 51138321

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5519147
• LogD (pH = 7.4): 0.55194086
• Log P: 0.55194116
• Molar Refractivity: 40.1337 cm^3
• Polarizability: 11.471419 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%