2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

C25H23ClN4O — CID 143770010

About 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (PubChem CID 143770010) has the molecular formula C25H23ClN4O and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
• PubChem CID: 143770010
• Molecular Formula: C25H23ClN4O
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.16
• IUPAC Name: 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
• SMILES: C=C/C=C(\C=C)COc1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)nc1
• InChI: InChI=1S/C25H23ClN4O/c1-5-7-19(6-2)16-31-23-11-10-22(28-14-23)15-30-18(4)25(17(3)29-30)20-8-9-21(13-27)24(26)12-20/h5-12,14H,1-2,15-16H2,3-4H3/b19-7+
• InChIKey: MEAQTRRLBDQPDK-FBCYGCLPSA-N
• XLogP: 5.81
• TPSA: 63.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
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 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (CID 143770010) is 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is C=C/C=C(\C=C)COc1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)nc1.

What is the InChIKey of 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?

The InChIKey is MEAQTRRLBDQPDK-FBCYGCLPSA-N. The full InChI is InChI=1S/C25H23ClN4O/c1-5-7-19(6-2)16-31-23-11-10-22(28-14-23)15-30-18(4)25(17(3)29-30)20-8-9-21(13-27)24(26)12-20/h5-12,14H,1-2,15-16H2,3-4H3/b19-7+.

What are the key properties of 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?

2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile has a molecular weight of 430.94 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is sourced from PubChem (CID 143770010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).