3,5-dimethyl-1-(prop-2-yn-1-yl)-1H-pyrazole

• ChemBase ID: 272351
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: n1n(c(cc1C)C)CC#C
• Canonical SMILES: Cc1cc(nn1CC#C)C
• InChI: InChI=1S/C8H10N2/c1-4-5-10-8(3)6-7(2)9-10/h1,6H,5H2,2-3H3
• InChIKey: IOGBTEWONLZEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(prop-2-yn-1-yl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-(prop-2-yn-1-yl)pyrazole
• Synonyms: 3,5-dimethyl-1-(prop-2-yn-1-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00992040
• PubChem SID: 164328261
• PubChem CID: 3478178

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9577987
• LogD (pH = 7.4): 0.9600911
• Log P: 0.96012044
• Molar Refractivity: 52.2828 cm^3
• Polarizability: 15.083753 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%