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

• ChemBase ID: 242927
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1n2c(cc1C(C)(C)C)NCC2
• Canonical SMILES: CC(c1nn2c(c1)NCC2)(C)C
• InChI: InChI=1S/C9H15N3/c1-9(2,3)7-6-8-10-4-5-12(8)11-7/h6,10H,4-5H2,1-3H3
• InChIKey: KHPTWXPXBARANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23143988
• PubChem SID: 164298837
• PubChem CID: 71757118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.711013
• LogD (pH = 7.4): 1.7224094
• Log P: 1.7225567
• Molar Refractivity: 60.7334 cm^3
• Polarizability: 18.426695 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.723

Product Information

• Purity: 95%