4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine

C10H13F3N4O3 — CID 135342090

IUPAC4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine
SMILESO=[N+]([O-])c1cn(C2CCNCC2)nc1OCC(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)6-20-9-8(17(18)19)5-16(15-9)7-1-3-14-4-2-7/h5,7,14H,1-4,6H2
InChIKeyPJZVJJPYSPVQLP-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.66
Rot. Bonds4

About 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine

4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine (PubChem CID 135342090) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine.

Molecular Properties

Compound Name4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine
PubChem CID135342090
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine
SMILESO=[N+]([O-])c1cn(C2CCNCC2)nc1OCC(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)6-20-9-8(17(18)19)5-16(15-9)7-1-3-14-4-2-7/h5,7,14H,1-4,6H2
InChIKeyPJZVJJPYSPVQLP-UHFFFAOYSA-N
XLogP1.66
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine?
The IUPAC name of 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine (CID 135342090) is 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine.
What is the SMILES notation for 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine?
The canonical SMILES for 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine is O=[N+]([O-])c1cn(C2CCNCC2)nc1OCC(F)(F)F.
What is the InChIKey of 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine?
The InChIKey is PJZVJJPYSPVQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c11-10(12,13)6-20-9-8(17(18)19)5-16(15-9)7-1-3-14-4-2-7/h5,7,14H,1-4,6H2.
What are the key properties of 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine?
4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine has a molecular weight of 294.23 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidine is sourced from PubChem (CID 135342090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).