3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane

C16H19N3 — CID 67460046

IUPAC3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
SMILESc1ccc(-c2cnn(C3CN4CCC3CC4)c2)cc1
InChIInChI=1S/C16H19N3/c1-2-4-13(5-3-1)15-10-17-19(11-15)16-12-18-8-6-14(16)7-9-18/h1-5,10-11,14,16H,6-9,12H2
InChIKeyHCGLEXUIFSGBAE-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.82
Rot. Bonds2

About 3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane

3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 67460046) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID67460046
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
SMILESc1ccc(-c2cnn(C3CN4CCC3CC4)c2)cc1
InChIInChI=1S/C16H19N3/c1-2-4-13(5-3-1)15-10-17-19(11-15)16-12-18-8-6-14(16)7-9-18/h1-5,10-11,14,16H,6-9,12H2
InChIKeyHCGLEXUIFSGBAE-UHFFFAOYSA-N
XLogP2.82
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane (CID 67460046) is 3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane is c1ccc(-c2cnn(C3CN4CCC3CC4)c2)cc1.
What is the InChIKey of 3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is HCGLEXUIFSGBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-2-4-13(5-3-1)15-10-17-19(11-15)16-12-18-8-6-14(16)7-9-18/h1-5,10-11,14,16H,6-9,12H2.
What are the key properties of 3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane?
3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 253.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 67460046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).