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

C15H21F3N4O4 — CID 135342083

IUPAC4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine
SMILESO=[N+]([O-])c1cn(C2CCN(C3CCOCC3)CC2)nc1OCC(F)(F)F
InChIInChI=1S/C15H21F3N4O4/c16-15(17,18)10-26-14-13(22(23)24)9-21(19-14)12-1-5-20(6-2-12)11-3-7-25-8-4-11/h9,11-12H,1-8,10H2
InChIKeyNBMRGXRAOGYHQR-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.55
Rot. Bonds5

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

4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine (PubChem CID 135342083) has the molecular formula C15H21F3N4O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine
PubChem CID135342083
Molecular FormulaC15H21F3N4O4
Molecular Weight378.35 g/mol
Exact Mass378.15
IUPAC Name4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine
SMILESO=[N+]([O-])c1cn(C2CCN(C3CCOCC3)CC2)nc1OCC(F)(F)F
InChIInChI=1S/C15H21F3N4O4/c16-15(17,18)10-26-14-13(22(23)24)9-21(19-14)12-1-5-20(6-2-12)11-3-7-25-8-4-11/h9,11-12H,1-8,10H2
InChIKeyNBMRGXRAOGYHQR-UHFFFAOYSA-N
XLogP2.55
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-1-(oxan-4-yl)piperidine?
The IUPAC name of 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine (CID 135342083) is 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine is O=[N+]([O-])c1cn(C2CCN(C3CCOCC3)CC2)nc1OCC(F)(F)F.
What is the InChIKey of 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is NBMRGXRAOGYHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O4/c16-15(17,18)10-26-14-13(22(23)24)9-21(19-14)12-1-5-20(6-2-12)11-3-7-25-8-4-11/h9,11-12H,1-8,10H2.
What are the key properties of 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine?
4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 378.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 135342083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).