3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine

C25H25N5S — CID 134574548

About 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine

3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 134574548) has the molecular formula C25H25N5S and a molecular weight of 427.58 g/mol. Its IUPAC name is 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 134574548
• Molecular Formula: C25H25N5S
• Molecular Weight: 427.58 g/mol
• Exact Mass: 427.18
• IUPAC Name: 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
• SMILES: C=CCC1(CC)CCN1c1cc(C=C)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
• InChI: InChI=1S/C25H25N5S/c1-4-10-25(6-3)11-13-29(25)23-16-18(5-2)15-21(27-23)19-17-26-30-12-9-20(28-24(19)30)22-8-7-14-31-22/h4-5,7-9,12,14-17H,1-2,6,10-11,13H2,3H3
• InChIKey: SFVRXSYCDOTDGL-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 46.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.58
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine (CID 134574548) is 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine is C=CCC1(CC)CCN1c1cc(C=C)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.

What is the InChIKey of 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine?

The InChIKey is SFVRXSYCDOTDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5S/c1-4-10-25(6-3)11-13-29(25)23-16-18(5-2)15-21(27-23)19-17-26-30-12-9-20(28-24(19)30)22-8-7-14-31-22/h4-5,7-9,12,14-17H,1-2,6,10-11,13H2,3H3.

What are the key properties of 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine?

3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 427.58 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 134574548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).