(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine

C11H15FN4O3 — CID 171778633

IUPAC(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
SMILESO=[N+]([O-])c1cnn([C@@H]2CCN(C3COC3)C[C@H]2F)c1
InChIInChI=1S/C11H15FN4O3/c12-10-5-14(9-6-19-7-9)2-1-11(10)15-4-8(3-13-15)16(17)18/h3-4,9-11H,1-2,5-7H2/t10-,11-/m1/s1
InChIKeyNCEAXXFXPPHFEP-GHMZBOCLSA-N
MW270.26 g/mol
LogP0.77
Rot. Bonds3

About (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine

(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine (PubChem CID 171778633) has the molecular formula C11H15FN4O3 and a molecular weight of 270.26 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
PubChem CID171778633
Molecular FormulaC11H15FN4O3
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
SMILESO=[N+]([O-])c1cnn([C@@H]2CCN(C3COC3)C[C@H]2F)c1
InChIInChI=1S/C11H15FN4O3/c12-10-5-14(9-6-19-7-9)2-1-11(10)15-4-8(3-13-15)16(17)18/h3-4,9-11H,1-2,5-7H2/t10-,11-/m1/s1
InChIKeyNCEAXXFXPPHFEP-GHMZBOCLSA-N
XLogP0.77
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.77
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 (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The IUPAC name of (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine (CID 171778633) is (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine.
What is the SMILES notation for (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The canonical SMILES for (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine is O=[N+]([O-])c1cnn([C@@H]2CCN(C3COC3)C[C@H]2F)c1.
What is the InChIKey of (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The InChIKey is NCEAXXFXPPHFEP-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H15FN4O3/c12-10-5-14(9-6-19-7-9)2-1-11(10)15-4-8(3-13-15)16(17)18/h3-4,9-11H,1-2,5-7H2/t10-,11-/m1/s1.
What are the key properties of (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine has a molecular weight of 270.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 171778633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).