3,4,5-trimethyl-1-(prop-2-yn-1-yl)-1H-pyrazole

• ChemBase ID: 271428
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: n1n(c(c(c1C)C)C)CC#C
• Canonical SMILES: C#CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C9H12N2/c1-5-6-11-9(4)7(2)8(3)10-11/h1H,6H2,2-4H3
• InChIKey: WJNCFXQQBCOBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethyl-1-(prop-2-yn-1-yl)-1H-pyrazole
• IUPAC Traditional name: 3,4,5-trimethyl-1-(prop-2-yn-1-yl)pyrazole
• Synonyms: 3,4,5-trimethyl-1-(prop-2-yn-1-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD14638464
• PubChem SID: 164327338
• PubChem CID: 50987763

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4714656
• LogD (pH = 7.4): 1.4735156
• Log P: 1.4735419
• Molar Refractivity: 57.324 cm^3
• Polarizability: 16.848438 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%