1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine

C33H43N7 — CID 145253200

About 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine

1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine (PubChem CID 145253200) has the molecular formula C33H43N7 and a molecular weight of 537.76 g/mol. Its IUPAC name is 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine.

Molecular Properties

• Compound Name: 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine
• PubChem CID: 145253200
• Molecular Formula: C33H43N7
• Molecular Weight: 537.76 g/mol
• Exact Mass: 537.36
• IUPAC Name: 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine
• SMILES: C=C/C=C(\c1nc(-c2n[nH]/c(=C/C=C(\C)c3cncc(CC4CCCCC4)c3)c2=C)[nH]c1C)N1CCN(C)CC1
• InChI: InChI=1S/C33H43N7/c1-6-10-30(40-17-15-39(5)16-18-40)32-25(4)35-33(36-32)31-24(3)29(37-38-31)14-13-23(2)28-20-27(21-34-22-28)19-26-11-8-7-9-12-26/h6,10,13-14,20-22,26,37H,1,3,7-9,11-12,15-19H2,2,4-5H3,(H,35,36)/b23-13+,29-14+,30-10+
• InChIKey: VKYLZXGDTZNVPV-TURBWOQGSA-N
• XLogP: 4.69
• TPSA: 76.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.76
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine?

The IUPAC name of 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine (CID 145253200) is 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine.

What is the SMILES notation for 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine?

The canonical SMILES for 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine is C=C/C=C(\c1nc(-c2n[nH]/c(=C/C=C(\C)c3cncc(CC4CCCCC4)c3)c2=C)[nH]c1C)N1CCN(C)CC1.

What is the InChIKey of 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine?

The InChIKey is VKYLZXGDTZNVPV-TURBWOQGSA-N. The full InChI is InChI=1S/C33H43N7/c1-6-10-30(40-17-15-39(5)16-18-40)32-25(4)35-33(36-32)31-24(3)29(37-38-31)14-13-23(2)28-20-27(21-34-22-28)19-26-11-8-7-9-12-26/h6,10,13-14,20-22,26,37H,1,3,7-9,11-12,15-19H2,2,4-5H3,(H,35,36)/b23-13+,29-14+,30-10+.

What are the key properties of 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine?

1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine has a molecular weight of 537.76 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine is sourced from PubChem (CID 145253200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).