5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

C15H24N4O4 — CID 57353085

IUPAC5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
SMILESCCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H24N4O4/c1-7-22-13(21)19-10-9(11(16)17-19)8-18(15(10,5)6)12(20)23-14(2,3)4/h7-8H2,1-6H3,(H2,16,17)
InChIKeyIJRZSSYHHCGXMC-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.46
Rot. Bonds1

About 5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (PubChem CID 57353085) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
PubChem CID57353085
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
SMILESCCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H24N4O4/c1-7-22-13(21)19-10-9(11(16)17-19)8-18(15(10,5)6)12(20)23-14(2,3)4/h7-8H2,1-6H3,(H2,16,17)
InChIKeyIJRZSSYHHCGXMC-UHFFFAOYSA-N
XLogP2.46
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (CID 57353085) is 5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The InChIKey is IJRZSSYHHCGXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-7-22-13(21)19-10-9(11(16)17-19)8-18(15(10,5)6)12(20)23-14(2,3)4/h7-8H2,1-6H3,(H2,16,17).
What are the key properties of 5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is sourced from PubChem (CID 57353085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).