3-tert-butyl-4-methyl-1H-pyrazole

• ChemBase ID: 293375
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: Cc1c[nH]nc1C(C)(C)C
• Canonical SMILES: Cc1c[nH]nc1C(C)(C)C
• InChI: InChI=1S/C8H14N2/c1-6-5-9-10-7(6)8(2,3)4/h5H,1-4H3,(H,9,10)
• InChIKey: ARNQGHOVSRHJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-methyl-1H-pyrazole
• IUPAC Traditional name: 3-tert-butyl-4-methyl-1H-pyrazole
• Synonyms: 3-(tert-Butyl)-4-methyl-1H-pyrazole

Database IDs

• PubChem SID: 180678906
• PubChem CID: 21999389

CALCULATED PROPERTIES

• Acid pKa: 16.377089
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7210138
• LogD (pH = 7.4): 2.7217484
• Log P: 2.721758
• Molar Refractivity: 43.0805 cm^3
• Polarizability: 16.185972 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%