4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde

C18H21N3O4 — CID 90442741

About 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde

4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde (PubChem CID 90442741) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde
• PubChem CID: 90442741
• Molecular Formula: C18H21N3O4
• Molecular Weight: 343.38 g/mol
• Exact Mass: 343.15
• IUPAC Name: 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde
• SMILES: CC(C)n1nccc1C1=C(COc2[nH]ccc(=O)c2C=O)CCOC1
• InChI: InChI=1S/C18H21N3O4/c1-12(2)21-16(3-7-20-21)15-11-24-8-5-13(15)10-25-18-14(9-22)17(23)4-6-19-18/h3-4,6-7,9,12H,5,8,10-11H2,1-2H3,(H,19,23)
• InChIKey: GWUMHOYXWJRNMV-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.38
LogP ≤ 5	2.22
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 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde?

The IUPAC name of 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde (CID 90442741) is 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde.

What is the SMILES notation for 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde?

The canonical SMILES for 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde is CC(C)n1nccc1C1=C(COc2[nH]ccc(=O)c2C=O)CCOC1.

What is the InChIKey of 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde?

The InChIKey is GWUMHOYXWJRNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(2)21-16(3-7-20-21)15-11-24-8-5-13(15)10-25-18-14(9-22)17(23)4-6-19-18/h3-4,6-7,9,12H,5,8,10-11H2,1-2H3,(H,19,23).

What are the key properties of 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde?

4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde has a molecular weight of 343.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 90442741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).