1H-pyrrolo[3,4-d]pyrazole-4,6-dione

C5H3N3O2 — CID 19102688

IUPAC1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESO=C1NC(=O)c2[nH]ncc21
InChIInChI=1S/C5H3N3O2/c9-4-2-1-6-8-3(2)5(10)7-4/h1H,(H,6,8)(H,7,9,10)
InChIKeyCPPSELCSKOZONN-UHFFFAOYSA-N
MW137.10 g/mol
LogP-0.71
Rot. Bonds

About 1H-pyrrolo[3,4-d]pyrazole-4,6-dione

1H-pyrrolo[3,4-d]pyrazole-4,6-dione (PubChem CID 19102688) has the molecular formula C5H3N3O2 and a molecular weight of 137.10 g/mol. Its IUPAC name is 1H-pyrrolo[3,4-d]pyrazole-4,6-dione.

Molecular Properties

Compound Name1H-pyrrolo[3,4-d]pyrazole-4,6-dione
PubChem CID19102688
Molecular FormulaC5H3N3O2
Molecular Weight137.10 g/mol
Exact Mass137.02
IUPAC Name1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESO=C1NC(=O)c2[nH]ncc21
InChIInChI=1S/C5H3N3O2/c9-4-2-1-6-8-3(2)5(10)7-4/h1H,(H,6,8)(H,7,9,10)
InChIKeyCPPSELCSKOZONN-UHFFFAOYSA-N
XLogP-0.71
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.10
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The IUPAC name of 1H-pyrrolo[3,4-d]pyrazole-4,6-dione (CID 19102688) is 1H-pyrrolo[3,4-d]pyrazole-4,6-dione.
What is the SMILES notation for 1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The canonical SMILES for 1H-pyrrolo[3,4-d]pyrazole-4,6-dione is O=C1NC(=O)c2[nH]ncc21.
What is the InChIKey of 1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The InChIKey is CPPSELCSKOZONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3O2/c9-4-2-1-6-8-3(2)5(10)7-4/h1H,(H,6,8)(H,7,9,10).
What are the key properties of 1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
1H-pyrrolo[3,4-d]pyrazole-4,6-dione has a molecular weight of 137.10 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[3,4-d]pyrazole-4,6-dione is sourced from PubChem (CID 19102688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).