3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine

C28H27N5 — CID 145251613

About 3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine

3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine (PubChem CID 145251613) has the molecular formula C28H27N5 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine.

Molecular Properties

• Compound Name: 3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine
• PubChem CID: 145251613
• Molecular Formula: C28H27N5
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.23
• IUPAC Name: 3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine
• SMILES: C=C/C=C(/c1ccccn1)c1cc(-c2n[nH]/c(=C/C=C(\C)c3cncc(C)c3)c2=C)[nH]c1C
• InChI: InChI=1S/C28H27N5/c1-6-9-23(26-10-7-8-13-30-26)24-15-27(31-21(24)5)28-20(4)25(32-33-28)12-11-19(3)22-14-18(2)16-29-17-22/h6-17,31-32H,1,4H2,2-3,5H3/b19-11+,23-9+,25-12+
• InChIKey: OBCUTONFUCNBNM-BJVLQVQKSA-N
• XLogP: 4.72
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine?

The IUPAC name of 3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine (CID 145251613) is 3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine.

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

The canonical SMILES for 3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine is C=C/C=C(/c1ccccn1)c1cc(-c2n[nH]/c(=C/C=C(\C)c3cncc(C)c3)c2=C)[nH]c1C.

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

The InChIKey is OBCUTONFUCNBNM-BJVLQVQKSA-N. The full InChI is InChI=1S/C28H27N5/c1-6-9-23(26-10-7-8-13-30-26)24-15-27(31-21(24)5)28-20(4)25(32-33-28)12-11-19(3)22-14-18(2)16-29-17-22/h6-17,31-32H,1,4H2,2-3,5H3/b19-11+,23-9+,25-12+.

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

3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine has a molecular weight of 433.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine is sourced from PubChem (CID 145251613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).