3-tert-butyl-5-methyl-1H-pyrazole

• ChemBase ID: 65207
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: [nH]1nc(cc1C)C(C)(C)C
• Canonical SMILES: Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C8H14N2/c1-6-5-7(10-9-6)8(2,3)4/h5H,1-4H3,(H,9,10)
• InChIKey: CUJNZTKYZLLKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-methyl-1H-pyrazole
• IUPAC Traditional name: 3-tert-butyl-5-methyl-1H-pyrazole
• Synonyms: 3-(tert-Butyl)-5-methyl-1H-pyrazole

Database IDs

• CAS Number: 96440-80-1
• MDL Number: MFCD18325158
• PubChem SID: 162030946
• PubChem CID: 145296

CALCULATED PROPERTIES

• Acid pKa: 15.213123
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4057574
• LogD (pH = 7.4): 2.4078708
• Log P: 2.4078977
• Molar Refractivity: 43.189 cm^3
• Polarizability: 16.184406 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false