3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine

C32H36N6S — CID 145037928

About 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine

3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine (PubChem CID 145037928) has the molecular formula C32H36N6S and a molecular weight of 536.75 g/mol. Its IUPAC name is 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine.

Molecular Properties

• Compound Name: 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine
• PubChem CID: 145037928
• Molecular Formula: C32H36N6S
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.27
• IUPAC Name: 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine
• SMILES: C=C/C=C(/c1ccsc1)c1nc(-c2n[nH]c(=C)/c2=C\C(=C/C)c2cncc(CCCN3CCCC3)c2)[nH]c1C
• InChI: InChI=1S/C32H36N6S/c1-5-10-28(26-12-16-39-21-26)30-23(4)34-32(35-30)31-29(22(3)36-37-31)18-25(6-2)27-17-24(19-33-20-27)11-9-15-38-13-7-8-14-38/h5-6,10,12,16-21,36H,1,3,7-9,11,13-15H2,2,4H3,(H,34,35)/b25-6+,28-10-,29-18+
• InChIKey: BGUDLVXFPAUSTL-JPFDBLFJSA-N
• XLogP: 5.51
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	5.51
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 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine?

The IUPAC name of 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine (CID 145037928) is 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine.

What is the SMILES notation for 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine?

The canonical SMILES for 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine is C=C/C=C(/c1ccsc1)c1nc(-c2n[nH]c(=C)/c2=C\C(=C/C)c2cncc(CCCN3CCCC3)c2)[nH]c1C.

What is the InChIKey of 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine?

The InChIKey is BGUDLVXFPAUSTL-JPFDBLFJSA-N. The full InChI is InChI=1S/C32H36N6S/c1-5-10-28(26-12-16-39-21-26)30-23(4)34-32(35-30)31-29(22(3)36-37-31)18-25(6-2)27-17-24(19-33-20-27)11-9-15-38-13-7-8-14-38/h5-6,10,12,16-21,36H,1,3,7-9,11,13-15H2,2,4H3,(H,34,35)/b25-6+,28-10-,29-18+.

What are the key properties of 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine?

3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine has a molecular weight of 536.75 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine is sourced from PubChem (CID 145037928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).