5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C12H16N4O2 — CID 71303793

IUPAC5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESO=[N+]([O-])C1CCC2NNC(c3ccccn3)C2C1
InChIInChI=1S/C12H16N4O2/c17-16(18)8-4-5-10-9(7-8)12(15-14-10)11-3-1-2-6-13-11/h1-3,6,8-10,12,14-15H,4-5,7H2
InChIKeyHKGXXWUTWVWYTI-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.04
Rot. Bonds2

About 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 71303793) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID71303793
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESO=[N+]([O-])C1CCC2NNC(c3ccccn3)C2C1
InChIInChI=1S/C12H16N4O2/c17-16(18)8-4-5-10-9(7-8)12(15-14-10)11-3-1-2-6-13-11/h1-3,6,8-10,12,14-15H,4-5,7H2
InChIKeyHKGXXWUTWVWYTI-UHFFFAOYSA-N
XLogP1.04
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
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'}

Analyze 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole with MolForge

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Related Compounds

3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134080319
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 134060260
2-[(2R)-pyrrolidin-2-yl]pyridine
CID 7141590
1-cyclopentyl-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133241967
(4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100526942
nickel(2+);2-pyridin-2-ylpyridine;nitrate
CID 22572268
2-[(2R)-azetidin-2-yl]pyridine;hydrochloride
CID 171197160
2,4,6-tripyridin-2-yl-1,3,5-triazinane
CID 3057069
2-(3,5,7-tripyridin-2-ylcyclooctyl)pyridine
CID 58652114
2-(diaziridin-3-yl)pyridine
CID 163685048
(3aR,4S,9bR)-6-methoxy-8-nitro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7235784
6-methoxy-8-nitro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2948387

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 71303793) is 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is O=[N+]([O-])C1CCC2NNC(c3ccccn3)C2C1.
What is the InChIKey of 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is HKGXXWUTWVWYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-16(18)8-4-5-10-9(7-8)12(15-14-10)11-3-1-2-6-13-11/h1-3,6,8-10,12,14-15H,4-5,7H2.
What are the key properties of 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 248.29 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 71303793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).