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

C13H18N4O2 — CID 76847906

IUPAC3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCc1cc(C2NNC3CCC([N+](=O)[O-])CC32)ccn1
InChIInChI=1S/C13H18N4O2/c1-8-6-9(4-5-14-8)13-11-7-10(17(18)19)2-3-12(11)15-16-13/h4-6,10-13,15-16H,2-3,7H2,1H3
InChIKeyUNRVEOSKTWQIEC-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.35
Rot. Bonds2

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

3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 76847906) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID76847906
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCc1cc(C2NNC3CCC([N+](=O)[O-])CC32)ccn1
InChIInChI=1S/C13H18N4O2/c1-8-6-9(4-5-14-8)13-11-7-10(17(18)19)2-3-12(11)15-16-13/h4-6,10-13,15-16H,2-3,7H2,1H3
InChIKeyUNRVEOSKTWQIEC-UHFFFAOYSA-N
XLogP1.35
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.35
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-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 76847906) is 3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is Cc1cc(C2NNC3CCC([N+](=O)[O-])CC32)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is UNRVEOSKTWQIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8-6-9(4-5-14-8)13-11-7-10(17(18)19)2-3-12(11)15-16-13/h4-6,10-13,15-16H,2-3,7H2,1H3.
What are the key properties of 3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 262.31 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 76847906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).