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

C13H19FN4O3 — CID 175587694

IUPAC3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine
SMILESO=[N+]([O-])c1cnn(C2CCN(C3CCOCC3)CC2F)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
InChIKeyIGLPSSYRYOCSGC-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.56
Rot. Bonds3

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

3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine (PubChem CID 175587694) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine
PubChem CID175587694
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine
SMILESO=[N+]([O-])c1cnn(C2CCN(C3CCOCC3)CC2F)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
InChIKeyIGLPSSYRYOCSGC-UHFFFAOYSA-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 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

Related Compounds

4-Nitro-1-(oxan-2-YL)pyrazole
CID 90010670
1-(2-fluoroethyl)-4-(4-nitro-1H-pyrazol-1-yl)piperidine
CID 117908424
1-(3-Fluorooxan-4-yl)-4-nitropyrazole
CID 118280654
3-Fluoro-1-methyl-4-(4-nitro-1h-pyrazol-1-yl)piperidine
CID 118288740
5-Chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole
CID 118288836
4-[4,4-Difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine
CID 118288920
1-(5-Butoxy-2,2-difluorocyclohexyl)-4-nitropyrazole
CID 118288971
1-Ethyl-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine
CID 131873394
1-(4,4-Difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine
CID 139434616
4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine
CID 140765922
4-[(1S,3S)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine
CID 140765981
2,2,2-Trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone
CID 142603049

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine?
The IUPAC name of 3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine (CID 175587694) is 3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine?
The canonical SMILES for 3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine is O=[N+]([O-])c1cnn(C2CCN(C3CCOCC3)CC2F)c1.
What is the InChIKey of 3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine?
The InChIKey is IGLPSSYRYOCSGC-UHFFFAOYSA-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.
What are the key properties of 3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine?
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 3-fluoro-4-(4-nitropyrazol-1-yl)-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 175587694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).