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

C11H14ClFN4O3 — CID 118288865

IUPAC(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine
SMILESO=[N+]([O-])c1cnn([C@H]2CCN(C3COC3)C[C@@H]2F)c1Cl
InChIInChI=1S/C11H14ClFN4O3/c12-11-10(17(18)19)3-14-16(11)9-1-2-15(4-8(9)13)7-5-20-6-7/h3,7-9H,1-2,4-6H2/t8-,9-/m0/s1
InChIKeyYVYSXVZMZGTRFP-IUCAKERBSA-N
MW304.71 g/mol
LogP1.43
Rot. Bonds3

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

(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine (PubChem CID 118288865) has the molecular formula C11H14ClFN4O3 and a molecular weight of 304.71 g/mol. Its IUPAC name is (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine
PubChem CID118288865
Molecular FormulaC11H14ClFN4O3
Molecular Weight304.71 g/mol
Exact Mass304.07
IUPAC Name(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine
SMILESO=[N+]([O-])c1cnn([C@H]2CCN(C3COC3)C[C@@H]2F)c1Cl
InChIInChI=1S/C11H14ClFN4O3/c12-11-10(17(18)19)3-14-16(11)9-1-2-15(4-8(9)13)7-5-20-6-7/h3,7-9H,1-2,4-6H2/t8-,9-/m0/s1
InChIKeyYVYSXVZMZGTRFP-IUCAKERBSA-N
XLogP1.43
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 51.43
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 (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine?
The IUPAC name of (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine (CID 118288865) is (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine.
What is the SMILES notation for (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine?
The canonical SMILES for (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine is O=[N+]([O-])c1cnn([C@H]2CCN(C3COC3)C[C@@H]2F)c1Cl.
What is the InChIKey of (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine?
The InChIKey is YVYSXVZMZGTRFP-IUCAKERBSA-N. The full InChI is InChI=1S/C11H14ClFN4O3/c12-11-10(17(18)19)3-14-16(11)9-1-2-15(4-8(9)13)7-5-20-6-7/h3,7-9H,1-2,4-6H2/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine?
(3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine has a molecular weight of 304.71 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoro-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 118288865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).