3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C14H18N4O3 — CID 102690209

IUPAC3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1cnn(C2CCNCC2)c1
InChIInChI=1S/C14H18N4O3/c19-13-11-1-2-12(21-11)14(20)18(13)10-7-16-17(8-10)9-3-5-15-6-4-9/h7-9,11-12,15H,1-6H2
InChIKeyBJHZIXSYNHPIRS-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.23
Rot. Bonds2

About 3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102690209) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102690209
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1cnn(C2CCNCC2)c1
InChIInChI=1S/C14H18N4O3/c19-13-11-1-2-12(21-11)14(20)18(13)10-7-16-17(8-10)9-3-5-15-6-4-9/h7-9,11-12,15H,1-6H2
InChIKeyBJHZIXSYNHPIRS-UHFFFAOYSA-N
XLogP0.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102690209) is 3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(O2)C(=O)N1c1cnn(C2CCNCC2)c1.
What is the InChIKey of 3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is BJHZIXSYNHPIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c19-13-11-1-2-12(21-11)14(20)18(13)10-7-16-17(8-10)9-3-5-15-6-4-9/h7-9,11-12,15H,1-6H2.
What are the key properties of 3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 290.32 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-piperidin-4-ylpyrazol-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102690209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).