3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one

C8H9FN4O3 — CID 86679953

IUPAC3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one
SMILESO=C1CCN(c2[nH]ncc2[N+](=O)[O-])CC1F
InChIInChI=1S/C8H9FN4O3/c9-5-4-12(2-1-7(5)14)8-6(13(15)16)3-10-11-8/h3,5H,1-2,4H2,(H,10,11)
InChIKeyBJCQHVVTXVMNNO-UHFFFAOYSA-N
MW228.18 g/mol
LogP0.44
Rot. Bonds2

About 3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one

3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one (PubChem CID 86679953) has the molecular formula C8H9FN4O3 and a molecular weight of 228.18 g/mol. Its IUPAC name is 3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one.

Molecular Properties

Compound Name3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one
PubChem CID86679953
Molecular FormulaC8H9FN4O3
Molecular Weight228.18 g/mol
Exact Mass228.07
IUPAC Name3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one
SMILESO=C1CCN(c2[nH]ncc2[N+](=O)[O-])CC1F
InChIInChI=1S/C8H9FN4O3/c9-5-4-12(2-1-7(5)14)8-6(13(15)16)3-10-11-8/h3,5H,1-2,4H2,(H,10,11)
InChIKeyBJCQHVVTXVMNNO-UHFFFAOYSA-N
XLogP0.44
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 50.44
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 3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one?
The IUPAC name of 3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one (CID 86679953) is 3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one.
What is the SMILES notation for 3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one?
The canonical SMILES for 3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one is O=C1CCN(c2[nH]ncc2[N+](=O)[O-])CC1F.
What is the InChIKey of 3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one?
The InChIKey is BJCQHVVTXVMNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN4O3/c9-5-4-12(2-1-7(5)14)8-6(13(15)16)3-10-11-8/h3,5H,1-2,4H2,(H,10,11).
What are the key properties of 3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one?
3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one has a molecular weight of 228.18 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(4-nitro-1H-pyrazol-5-yl)piperidin-4-one is sourced from PubChem (CID 86679953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).