2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde

C28H27N3O3 — CID 171350837

About 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde

2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde (PubChem CID 171350837) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde
• PubChem CID: 171350837
• Molecular Formula: C28H27N3O3
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.21
• IUPAC Name: 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde
• SMILES: Cc1ccc(/C=C/c2cnn(C(C)C)c2-c2ncccc2COc2cccc(O)c2C=O)cc1
• InChI: InChI=1S/C28H27N3O3/c1-19(2)31-28(22(16-30-31)14-13-21-11-9-20(3)10-12-21)27-23(6-5-15-29-27)18-34-26-8-4-7-25(33)24(26)17-32/h4-17,19,33H,18H2,1-3H3/b14-13+
• InChIKey: IHHYIRNKQRWDOY-BUHFOSPRSA-N
• XLogP: 6.10
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?

The IUPAC name of 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde (CID 171350837) is 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde.

What is the SMILES notation for 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?

The canonical SMILES for 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde is Cc1ccc(/C=C/c2cnn(C(C)C)c2-c2ncccc2COc2cccc(O)c2C=O)cc1.

What is the InChIKey of 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?

The InChIKey is IHHYIRNKQRWDOY-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19(2)31-28(22(16-30-31)14-13-21-11-9-20(3)10-12-21)27-23(6-5-15-29-27)18-34-26-8-4-7-25(33)24(26)17-32/h4-17,19,33H,18H2,1-3H3/b14-13+.

What are the key properties of 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?

2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde has a molecular weight of 453.54 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-6-[[2-[4-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde is sourced from PubChem (CID 171350837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).