tert-butyl 3-amino-6,6-dimethyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

• ChemBase ID: 287507
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: O=C(N1Cc2c(C1(C)C)[nH]nc2N)OC(C)(C)C
• Canonical SMILES: O=C(N1Cc2c(C1(C)C)[nH]nc2N)OC(C)(C)C
• InChI: InChI=1S/C12H20N4O2/c1-11(2,3)18-10(17)16-6-7-8(12(16,4)5)14-15-9(7)13/h6H2,1-5H3,(H3,13,14,15)
• InChIKey: XOQXOJPUZGHMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-6,6-dimethyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-6,6-dimethyl-1H,4H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• Synonyms: tert-Butyl 3-amino-6,6-dimethylpyrrolo[3,4-c]pyrazole-5(1H,4H,6H)-carboxylate

Database IDs

• CAS Number: 398491-61-7
• PubChem SID: 180673038
• PubChem CID: 40152088

CALCULATED PROPERTIES

• Acid pKa: 14.999464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2487288
• LogD (pH = 7.4): 1.2528309
• Log P: 1.2528834
• Molar Refractivity: 70.4915 cm^3
• Polarizability: 26.040884 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%