2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C6H6N4O3 — CID 131139094

IUPAC2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc([N+](=O)[O-])cc21
InChIInChI=1S/C6H6N4O3/c11-6-4-3-5(10(12)13)8-9(4)2-1-7-6/h3H,1-2H2,(H,7,11)
InChIKeyNEJZJOKZLKDUAD-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.47
Rot. Bonds1

About 2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 131139094) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID131139094
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc([N+](=O)[O-])cc21
InChIInChI=1S/C6H6N4O3/c11-6-4-3-5(10(12)13)8-9(4)2-1-7-6/h3H,1-2H2,(H,7,11)
InChIKeyNEJZJOKZLKDUAD-UHFFFAOYSA-N
XLogP-0.47
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 131139094) is 2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc([N+](=O)[O-])cc21.
What is the InChIKey of 2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is NEJZJOKZLKDUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c11-6-4-3-5(10(12)13)8-9(4)2-1-7-6/h3H,1-2H2,(H,7,11).
What are the key properties of 2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 182.14 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 131139094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).