3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde

C20H22N4O3 — CID 169285053

About 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde

3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde (PubChem CID 169285053) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde
• PubChem CID: 169285053
• Molecular Formula: C20H22N4O3
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.17
• IUPAC Name: 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde
• SMILES: COc1cncc(OCCc2cccnc2-c2ccnn2C(C)C)c1C=O
• InChI: InChI=1S/C20H22N4O3/c1-14(2)24-17(6-9-23-24)20-15(5-4-8-22-20)7-10-27-19-12-21-11-18(26-3)16(19)13-25/h4-6,8-9,11-14H,7,10H2,1-3H3
• InChIKey: CWZIITUZCIMORH-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 79.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde?

The IUPAC name of 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde (CID 169285053) is 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde.

What is the SMILES notation for 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde?

The canonical SMILES for 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde is COc1cncc(OCCc2cccnc2-c2ccnn2C(C)C)c1C=O.

What is the InChIKey of 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde?

The InChIKey is CWZIITUZCIMORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-14(2)24-17(6-9-23-24)20-15(5-4-8-22-20)7-10-27-19-12-21-11-18(26-3)16(19)13-25/h4-6,8-9,11-14H,7,10H2,1-3H3.

What are the key properties of 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde?

3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde has a molecular weight of 366.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-5-[2-[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]ethoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 169285053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).