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

C13H15F3N4O2 — CID 71302727

IUPAC5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESO=[N+]([O-])C1CCC2NNC(c3cncc(C(F)(F)F)c3)C2C1
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)8-3-7(5-17-6-8)12-10-4-9(20(21)22)1-2-11(10)18-19-12/h3,5-6,9-12,18-19H,1-2,4H2
InChIKeyQCWPQXDHRHRLQZ-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.06
Rot. Bonds2

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

5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 71302727) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is 5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID71302727
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Name5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESO=[N+]([O-])C1CCC2NNC(c3cncc(C(F)(F)F)c3)C2C1
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)8-3-7(5-17-6-8)12-10-4-9(20(21)22)1-2-11(10)18-19-12/h3,5-6,9-12,18-19H,1-2,4H2
InChIKeyQCWPQXDHRHRLQZ-UHFFFAOYSA-N
XLogP2.06
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.06
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-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 71302727) is 5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is O=[N+]([O-])C1CCC2NNC(c3cncc(C(F)(F)F)c3)C2C1.
What is the InChIKey of 5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is QCWPQXDHRHRLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2/c14-13(15,16)8-3-7(5-17-6-8)12-10-4-9(20(21)22)1-2-11(10)18-19-12/h3,5-6,9-12,18-19H,1-2,4H2.
What are the key properties of 5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 316.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 71302727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).