3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C12H15FN4O2 — CID 134080323

IUPAC3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESO=[N+]([O-])C1CCC2NNC(c3cccc(F)n3)C2C1
InChIInChI=1S/C12H15FN4O2/c13-11-3-1-2-10(14-11)12-8-6-7(17(18)19)4-5-9(8)15-16-12/h1-3,7-9,12,15-16H,4-6H2
InChIKeyOVEHPAAXMNDHLF-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.18
Rot. Bonds2

About 3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 134080323) has the molecular formula C12H15FN4O2 and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID134080323
Molecular FormulaC12H15FN4O2
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Name3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESO=[N+]([O-])C1CCC2NNC(c3cccc(F)n3)C2C1
InChIInChI=1S/C12H15FN4O2/c13-11-3-1-2-10(14-11)12-8-6-7(17(18)19)4-5-9(8)15-16-12/h1-3,7-9,12,15-16H,4-6H2
InChIKeyOVEHPAAXMNDHLF-UHFFFAOYSA-N
XLogP1.18
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 134080323) is 3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is O=[N+]([O-])C1CCC2NNC(c3cccc(F)n3)C2C1.
What is the InChIKey of 3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is OVEHPAAXMNDHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2/c13-11-3-1-2-10(14-11)12-8-6-7(17(18)19)4-5-9(8)15-16-12/h1-3,7-9,12,15-16H,4-6H2.
What are the key properties of 3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 266.28 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 134080323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).