6-tert-butyl-1H,2H,3H-pyrazolo[1,5-a]imidazol-2-one

• ChemBase ID: 242601
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: c12n(nc(c1)C(C)(C)C)CC(=O)N2
• Canonical SMILES: CC(c1cc2n(n1)CC(=O)N2)(C)C
• InChI: InChI=1S/C9H13N3O/c1-9(2,3)6-4-7-10-8(13)5-12(7)11-6/h4H,5H2,1-3H3,(H,10,13)
• InChIKey: UFMRZZGKHQAVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1H,2H,3H-pyrazolo[1,5-a]imidazol-2-one
• IUPAC Traditional name: 6-tert-butyl-1H,3H-pyrazolo[1,5-a]imidazol-2-one
• Synonyms: 6-tert-butyl-1H,2H,3H-pyrazolo[1,5-a]imidazol-2-one

Database IDs

• MDL Number: MFCD13193596
• PubChem SID: 164298511
• PubChem CID: 71748548

CALCULATED PROPERTIES

• Acid pKa: 11.697356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3600949
• LogD (pH = 7.4): 1.360318
• Log P: 1.3603429
• Molar Refractivity: 60.8125 cm^3
• Polarizability: 18.590736 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.23

Product Information

• Purity: 95%