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

C8H11FN4O2 — CID 118288912

IUPAC(3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine
SMILESO=[N+]([O-])c1cnn([C@H]2CNC[C@@H](F)C2)c1
InChIInChI=1S/C8H11FN4O2/c9-6-1-7(3-10-2-6)12-5-8(4-11-12)13(14)15/h4-7,10H,1-3H2/t6-,7+/m0/s1
InChIKeyZCZJCXQANZWJGH-NKWVEPMBSA-N
MW214.20 g/mol
LogP0.66
Rot. Bonds2

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

(3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine (PubChem CID 118288912) has the molecular formula C8H11FN4O2 and a molecular weight of 214.20 g/mol. Its IUPAC name is (3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine.

Molecular Properties

Compound Name(3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine
PubChem CID118288912
Molecular FormulaC8H11FN4O2
Molecular Weight214.20 g/mol
Exact Mass214.09
IUPAC Name(3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine
SMILESO=[N+]([O-])c1cnn([C@H]2CNC[C@@H](F)C2)c1
InChIInChI=1S/C8H11FN4O2/c9-6-1-7(3-10-2-6)12-5-8(4-11-12)13(14)15/h4-7,10H,1-3H2/t6-,7+/m0/s1
InChIKeyZCZJCXQANZWJGH-NKWVEPMBSA-N
XLogP0.66
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine?
The IUPAC name of (3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine (CID 118288912) is (3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine.
What is the SMILES notation for (3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine?
The canonical SMILES for (3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine is O=[N+]([O-])c1cnn([C@H]2CNC[C@@H](F)C2)c1.
What is the InChIKey of (3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine?
The InChIKey is ZCZJCXQANZWJGH-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H11FN4O2/c9-6-1-7(3-10-2-6)12-5-8(4-11-12)13(14)15/h4-7,10H,1-3H2/t6-,7+/m0/s1.
What are the key properties of (3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine?
(3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine has a molecular weight of 214.20 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine is sourced from PubChem (CID 118288912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).