6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane

C15H19F3N4O3 — CID 135342004

IUPAC6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane
SMILESO=[N+]([O-])c1cn(C2CC3(C2)CN(C2CCOCC2)C3)nc1C(F)(F)F
InChIInChI=1S/C15H19F3N4O3/c16-15(17,18)13-12(22(23)24)7-21(19-13)11-5-14(6-11)8-20(9-14)10-1-3-25-4-2-10/h7,10-11H,1-6,8-9H2
InChIKeyHILYVIUTUDTDTO-UHFFFAOYSA-N
MW360.34 g/mol
LogP2.63
Rot. Bonds3

About 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane

6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane (PubChem CID 135342004) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane
PubChem CID135342004
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane
SMILESO=[N+]([O-])c1cn(C2CC3(C2)CN(C2CCOCC2)C3)nc1C(F)(F)F
InChIInChI=1S/C15H19F3N4O3/c16-15(17,18)13-12(22(23)24)7-21(19-13)11-5-14(6-11)8-20(9-14)10-1-3-25-4-2-10/h7,10-11H,1-6,8-9H2
InChIKeyHILYVIUTUDTDTO-UHFFFAOYSA-N
XLogP2.63
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane (CID 135342004) is 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane is O=[N+]([O-])c1cn(C2CC3(C2)CN(C2CCOCC2)C3)nc1C(F)(F)F.
What is the InChIKey of 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane?
The InChIKey is HILYVIUTUDTDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c16-15(17,18)13-12(22(23)24)7-21(19-13)11-5-14(6-11)8-20(9-14)10-1-3-25-4-2-10/h7,10-11H,1-6,8-9H2.
What are the key properties of 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane?
6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane has a molecular weight of 360.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 135342004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).