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

C12H15ClN4O2 — CID 134080319

IUPAC3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESO=[N+]([O-])C1CCC2NNC(c3cncc(Cl)c3)C2C1
InChIInChI=1S/C12H15ClN4O2/c13-8-3-7(5-14-6-8)12-10-4-9(17(18)19)1-2-11(10)15-16-12/h3,5-6,9-12,15-16H,1-2,4H2
InChIKeyGNJCDCXNUOBBTQ-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.70
Rot. Bonds2

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

3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 134080319) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID134080319
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESO=[N+]([O-])C1CCC2NNC(c3cncc(Cl)c3)C2C1
InChIInChI=1S/C12H15ClN4O2/c13-8-3-7(5-14-6-8)12-10-4-9(17(18)19)1-2-11(10)15-16-12/h3,5-6,9-12,15-16H,1-2,4H2
InChIKeyGNJCDCXNUOBBTQ-UHFFFAOYSA-N
XLogP1.70
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 134080319) is 3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is O=[N+]([O-])C1CCC2NNC(c3cncc(Cl)c3)C2C1.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is GNJCDCXNUOBBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c13-8-3-7(5-14-6-8)12-10-4-9(17(18)19)1-2-11(10)15-16-12/h3,5-6,9-12,15-16H,1-2,4H2.
What are the key properties of 3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 282.73 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 134080319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).