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

C12H16N4O2 — CID 71303795

IUPAC5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESO=[N+]([O-])C1CCC2NNC(c3ccncc3)C2C1
InChIInChI=1S/C12H16N4O2/c17-16(18)9-1-2-11-10(7-9)12(15-14-11)8-3-5-13-6-4-8/h3-6,9-12,14-15H,1-2,7H2
InChIKeyBPSMDNDCTRFALW-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.04
Rot. Bonds2

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

5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 71303795) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID71303795
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESO=[N+]([O-])C1CCC2NNC(c3ccncc3)C2C1
InChIInChI=1S/C12H16N4O2/c17-16(18)9-1-2-11-10(7-9)12(15-14-11)8-3-5-13-6-4-8/h3-6,9-12,14-15H,1-2,7H2
InChIKeyBPSMDNDCTRFALW-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 71303795) is 5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is O=[N+]([O-])C1CCC2NNC(c3ccncc3)C2C1.
What is the InChIKey of 5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is BPSMDNDCTRFALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-16(18)9-1-2-11-10(7-9)12(15-14-11)8-3-5-13-6-4-8/h3-6,9-12,14-15H,1-2,7H2.
What are the key properties of 5-nitro-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
5-nitro-3-pyridin-4-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-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 71303795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).