3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine

C11H13ClF2N4O3 — CID 118288838

IUPAC3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine
SMILESO=[N+]([O-])c1cnn(C2CN(C3COC3)CCC2(F)F)c1Cl
InChIInChI=1S/C11H13ClF2N4O3/c12-10-8(18(19)20)3-15-17(10)9-4-16(7-5-21-6-7)2-1-11(9,13)14/h3,7,9H,1-2,4-6H2
InChIKeyBTUXGPKTAOQBPD-UHFFFAOYSA-N
MW322.70 g/mol
LogP1.73
Rot. Bonds3

About 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine

3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine (PubChem CID 118288838) has the molecular formula C11H13ClF2N4O3 and a molecular weight of 322.70 g/mol. Its IUPAC name is 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine
PubChem CID118288838
Molecular FormulaC11H13ClF2N4O3
Molecular Weight322.70 g/mol
Exact Mass322.06
IUPAC Name3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine
SMILESO=[N+]([O-])c1cnn(C2CN(C3COC3)CCC2(F)F)c1Cl
InChIInChI=1S/C11H13ClF2N4O3/c12-10-8(18(19)20)3-15-17(10)9-4-16(7-5-21-6-7)2-1-11(9,13)14/h3,7,9H,1-2,4-6H2
InChIKeyBTUXGPKTAOQBPD-UHFFFAOYSA-N
XLogP1.73
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 51.73
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 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine?
The IUPAC name of 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine (CID 118288838) is 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine.
What is the SMILES notation for 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine?
The canonical SMILES for 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine is O=[N+]([O-])c1cnn(C2CN(C3COC3)CCC2(F)F)c1Cl.
What is the InChIKey of 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine?
The InChIKey is BTUXGPKTAOQBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2N4O3/c12-10-8(18(19)20)3-15-17(10)9-4-16(7-5-21-6-7)2-1-11(9,13)14/h3,7,9H,1-2,4-6H2.
What are the key properties of 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine?
3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine has a molecular weight of 322.70 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoro-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 118288838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).