4-methyl-1-(prop-2-yn-1-yl)-1H-pyrazole

• ChemBase ID: 272380
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: n1n(cc(c1)C)CC#C
• Canonical SMILES: Cc1cn(nc1)CC#C
• InChI: InChI=1S/C7H8N2/c1-3-4-9-6-7(2)5-8-9/h1,5-6H,4H2,2H3
• InChIKey: XWUYZMLNAOVXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(prop-2-yn-1-yl)-1H-pyrazole
• IUPAC Traditional name: 4-methyl-1-(prop-2-yn-1-yl)pyrazole
• Synonyms: 4-methyl-1-(prop-2-yn-1-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD14638459
• PubChem SID: 164328290
• PubChem CID: 50987736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1425155
• LogD (pH = 7.4): 1.1426091
• Log P: 1.1426103
• Molar Refractivity: 47.5828 cm^3
• Polarizability: 13.323195 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%