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

C8H9F3N4O2 — CID 86683996

IUPAC2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
SMILESO=[N+]([O-])c1cc2n(n1)CCN(CC(F)(F)F)C2
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)5-13-1-2-14-6(4-13)3-7(12-14)15(16)17/h3H,1-2,4-5H2
InChIKeyQOIAUTUZDKDDRT-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.17
Rot. Bonds2

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

2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine (PubChem CID 86683996) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
PubChem CID86683996
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
SMILESO=[N+]([O-])c1cc2n(n1)CCN(CC(F)(F)F)C2
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)5-13-1-2-14-6(4-13)3-7(12-14)15(16)17/h3H,1-2,4-5H2
InChIKeyQOIAUTUZDKDDRT-UHFFFAOYSA-N
XLogP1.17
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
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-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The IUPAC name of 2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine (CID 86683996) is 2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine is O=[N+]([O-])c1cc2n(n1)CCN(CC(F)(F)F)C2.
What is the InChIKey of 2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The InChIKey is QOIAUTUZDKDDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c9-8(10,11)5-13-1-2-14-6(4-13)3-7(12-14)15(16)17/h3H,1-2,4-5H2.
What are the key properties of 2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine has a molecular weight of 250.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 86683996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).