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

C13H19FN4O3 — CID 171778599

IUPAC(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine
SMILESO=[N+]([O-])c1cnn([C@@H]2CCN(C3CCOCC3)C[C@H]2F)c1
InChIInChI=1S/C13H19FN4O3/c14-12-9-16(10-2-5-21-6-3-10)4-1-13(12)17-8-11(7-15-17)18(19)20/h7-8,10,12-13H,1-6,9H2/t12-,13-/m1/s1
InChIKeyIGLPSSYRYOCSGC-CHWSQXEVSA-N
MW298.32 g/mol
LogP1.56
Rot. Bonds3

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

(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine (PubChem CID 171778599) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine
PubChem CID171778599
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine
SMILESO=[N+]([O-])c1cnn([C@@H]2CCN(C3CCOCC3)C[C@H]2F)c1
InChIInChI=1S/C13H19FN4O3/c14-12-9-16(10-2-5-21-6-3-10)4-1-13(12)17-8-11(7-15-17)18(19)20/h7-8,10,12-13H,1-6,9H2/t12-,13-/m1/s1
InChIKeyIGLPSSYRYOCSGC-CHWSQXEVSA-N
XLogP1.56
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.56
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'}

Analyze (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine?
The IUPAC name of (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine (CID 171778599) is (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine.
What is the SMILES notation for (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine?
The canonical SMILES for (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine is O=[N+]([O-])c1cnn([C@@H]2CCN(C3CCOCC3)C[C@H]2F)c1.
What is the InChIKey of (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine?
The InChIKey is IGLPSSYRYOCSGC-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19FN4O3/c14-12-9-16(10-2-5-21-6-3-10)4-1-13(12)17-8-11(7-15-17)18(19)20/h7-8,10,12-13H,1-6,9H2/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine?
(3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine has a molecular weight of 298.32 g/mol, XLogP of 1.56, 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-(oxan-4-yl)piperidine is sourced from PubChem (CID 171778599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).