ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C10H13N3O4 — CID 4051591

IUPACethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(CC)C(=O)C2NN1
InChIInChI=1S/C10H13N3O4/c1-3-13-8(14)5-6(9(13)15)11-12-7(5)10(16)17-4-2/h6,11-12H,3-4H2,1-2H3
InChIKeyNOKIANWZMSODLG-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.33
Rot. Bonds3

About ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 4051591) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID4051591
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Nameethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(CC)C(=O)C2NN1
InChIInChI=1S/C10H13N3O4/c1-3-13-8(14)5-6(9(13)15)11-12-7(5)10(16)17-4-2/h6,11-12H,3-4H2,1-2H3
InChIKeyNOKIANWZMSODLG-UHFFFAOYSA-N
XLogP-1.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 4051591) is ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=C2C(=O)N(CC)C(=O)C2NN1.
What is the InChIKey of ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is NOKIANWZMSODLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-3-13-8(14)5-6(9(13)15)11-12-7(5)10(16)17-4-2/h6,11-12H,3-4H2,1-2H3.
What are the key properties of ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 239.23 g/mol, XLogP of -1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 4051591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).