2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine

C9H12N4O3 — CID 66742956

IUPAC2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
SMILESO=[N+]([O-])c1cc2n(n1)CCN(C1COC1)C2
InChIInChI=1S/C9H12N4O3/c14-13(15)9-3-7-4-11(8-5-16-6-8)1-2-12(7)10-9/h3,8H,1-2,4-6H2
InChIKeyBTGYILFJZUQVGS-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.01
Rot. Bonds2

About 2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine

2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine (PubChem CID 66742956) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
PubChem CID66742956
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
SMILESO=[N+]([O-])c1cc2n(n1)CCN(C1COC1)C2
InChIInChI=1S/C9H12N4O3/c14-13(15)9-3-7-4-11(8-5-16-6-8)1-2-12(7)10-9/h3,8H,1-2,4-6H2
InChIKeyBTGYILFJZUQVGS-UHFFFAOYSA-N
XLogP0.01
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The IUPAC name of 2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine (CID 66742956) is 2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine is O=[N+]([O-])c1cc2n(n1)CCN(C1COC1)C2.
What is the InChIKey of 2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The InChIKey is BTGYILFJZUQVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c14-13(15)9-3-7-4-11(8-5-16-6-8)1-2-12(7)10-9/h3,8H,1-2,4-6H2.
What are the key properties of 2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine has a molecular weight of 224.22 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 66742956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).