[2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate

C28H36N4O5 — CID 163264138

About [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate

[2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 163264138) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate
• PubChem CID: 163264138
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate
• SMILES: C=C/C=C(/c1ccc(CC)c(OC)c1)n1nc(C(=O)N2CCN(C(=O)COC(C)=O)CC2)cc1CCC
• InChI: InChI=1S/C28H36N4O5/c1-6-9-23-18-24(28(35)31-15-13-30(14-16-31)27(34)19-37-20(4)33)29-32(23)25(10-7-2)22-12-11-21(8-3)26(17-22)36-5/h7,10-12,17-18H,2,6,8-9,13-16,19H2,1,3-5H3/b25-10-
• InChIKey: VLAUMVJSGIJIOY-MRUKODCESA-N
• XLogP: 3.33
• TPSA: 93.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate (CID 163264138) is [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate is C=C/C=C(/c1ccc(CC)c(OC)c1)n1nc(C(=O)N2CCN(C(=O)COC(C)=O)CC2)cc1CCC.

What is the InChIKey of [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate?

The InChIKey is VLAUMVJSGIJIOY-MRUKODCESA-N. The full InChI is InChI=1S/C28H36N4O5/c1-6-9-23-18-24(28(35)31-15-13-30(14-16-31)27(34)19-37-20(4)33)29-32(23)25(10-7-2)22-12-11-21(8-3)26(17-22)36-5/h7,10-12,17-18H,2,6,8-9,13-16,19H2,1,3-5H3/b25-10-.

What are the key properties of [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate?

[2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 508.62 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[1-[(1Z)-1-(4-ethyl-3-methoxyphenyl)buta-1,3-dienyl]-5-propylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 163264138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).