1-tert-butyl-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 81098
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: n1(nc(C)cc1C)C(C)(C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(C)(C)C
• InChI: InChI=1S/C9H16N2/c1-7-6-8(2)11(10-7)9(3,4)5/h6H,1-5H3
• InChIKey: WYVKQPSDGDWDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-tert-butyl-3,5-dimethylpyrazole
• Synonyms: 1-tert-butyl-3,5-dimethyl-1H-pyrazole; 1-(tert-butyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 647824-46-2
• MDL Number: MFCD01763604
• PubChem SID: 162068217
• PubChem CID: 2776931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7832973
• LogD (pH = 7.4): 1.7859629
• Log P: 1.785997
• Molar Refractivity: 58.5082 cm^3
• Polarizability: 17.947166 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.032

Product Information

• Purity: 95%; 97%