5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide

C16H19BrN4 — CID 68980892

IUPAC5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide
SMILESBr.Cn1cc(-c2ccc(C34C=CCN(CC3)C4)cn2)cn1
InChIInChI=1S/C16H18N4.BrH/c1-19-11-13(9-18-19)15-4-3-14(10-17-15)16-5-2-7-20(12-16)8-6-16;/h2-5,9-11H,6-8,12H2,1H3;1H
InChIKeyUWBHWMXHHYCWJZ-UHFFFAOYSA-N
MW347.26 g/mol
LogP2.57
Rot. Bonds2

About 5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide

5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide (PubChem CID 68980892) has the molecular formula C16H19BrN4 and a molecular weight of 347.26 g/mol. Its IUPAC name is 5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide.

Molecular Properties

Compound Name5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide
PubChem CID68980892
Molecular FormulaC16H19BrN4
Molecular Weight347.26 g/mol
Exact Mass346.08
IUPAC Name5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide
SMILESBr.Cn1cc(-c2ccc(C34C=CCN(CC3)C4)cn2)cn1
InChIInChI=1S/C16H18N4.BrH/c1-19-11-13(9-18-19)15-4-3-14(10-17-15)16-5-2-7-20(12-16)8-6-16;/h2-5,9-11H,6-8,12H2,1H3;1H
InChIKeyUWBHWMXHHYCWJZ-UHFFFAOYSA-N
XLogP2.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide?
The IUPAC name of 5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide (CID 68980892) is 5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide.
What is the SMILES notation for 5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide?
The canonical SMILES for 5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide is Br.Cn1cc(-c2ccc(C34C=CCN(CC3)C4)cn2)cn1.
What is the InChIKey of 5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide?
The InChIKey is UWBHWMXHHYCWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4.BrH/c1-19-11-13(9-18-19)15-4-3-14(10-17-15)16-5-2-7-20(12-16)8-6-16;/h2-5,9-11H,6-8,12H2,1H3;1H.
What are the key properties of 5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide?
5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide has a molecular weight of 347.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-azabicyclo[3.2.1]oct-3-ene;hydrobromide is sourced from PubChem (CID 68980892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).