6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane

C21H31N3O2 — CID 177247354

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane (PubChem CID 177247354) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane.

Molecular Properties

• Compound Name: 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane
• PubChem CID: 177247354
• Molecular Formula: C21H31N3O2
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.24
• IUPAC Name: 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane
• SMILES: C=C/C=C(\C=C/C)Cn1nc(-c2c(C)noc2C)ccc1=O.CC.CC
• InChI: InChI=1S/C17H19N3O2.2C2H6/c1-5-7-14(8-6-2)11-20-16(21)10-9-15(18-20)17-12(3)19-22-13(17)4;2*1-2/h5-10H,1,11H2,2-4H3;2*1-2H3/b8-6-,14-7+
• InChIKey: BZTVKIUWRVKKAI-UJOBPYJHSA-N
• XLogP: 5.26
• TPSA: 60.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.50
LogP ≤ 5	5.26
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 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane?

The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane (CID 177247354) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane.

What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane?

The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane is C=C/C=C(\C=C/C)Cn1nc(-c2c(C)noc2C)ccc1=O.CC.CC.

What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane?

The InChIKey is BZTVKIUWRVKKAI-UJOBPYJHSA-N. The full InChI is InChI=1S/C17H19N3O2.2C2H6/c1-5-7-14(8-6-2)11-20-16(21)10-9-15(18-20)17-12(3)19-22-13(17)4;2*1-2/h5-10H,1,11H2,2-4H3;2*1-2H3/b8-6-,14-7+;;.

What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane?

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane has a molecular weight of 357.50 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]pyridazin-3-one;ethane is sourced from PubChem (CID 177247354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).