tert-butyl 2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

• ChemBase ID: 66736
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: n1[nH]c2c(c1)CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1Cc2c(C1)cn[nH]2)OC(C)(C)C
• InChI: InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13/h4H,5-6H2,1-3H3,(H,11,12)
• InChIKey: IBUNCTVDGYIKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate; tert-butyl 1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• IUPAC Traditional name: tert-butyl 2H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate; tert-butyl 1H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• Synonyms: tert-Butyl 4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate; 4,6-Dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester; tert-Butyl 4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Database IDs

• CAS Number: 1280210-79-8; 657428-42-7
• MDL Number: MFCD08061257
• PubChem SID: 162032472
• PubChem CID: 7147072

CALCULATED PROPERTIES

• Acid pKa: 13.98684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95163894
• LogD (pH = 7.4): 0.95167035
• Log P: 0.9516709
• Molar Refractivity: 56.0209 cm^3
• Polarizability: 21.231245 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%