3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine

C₁₃H₂₁N₃O — CID 103019542

About 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine

3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine (PubChem CID 103019542) has the molecular formula C₁₃H₂₁N₃O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine.

Molecular Properties

• Compound Name: 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine
• PubChem CID: 103019542
• Molecular Formula: C₁₃H₂₁N₃O
• Molecular Weight: 235.33 g/mol
• Exact Mass: 235.17
• IUPAC Name: 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine
• SMILES: CC(=CCc1ccnn1C)CC1COCCN1
• InChI: InChI=1S/C13H21N3O/c1-11(9-12-10-17-8-7-14-12)3-4-13-5-6-15-16(13)2/h3,5-6,12,14H,4,7-10H2,1-2H3
• InChIKey: JZMCWXPYEQLGIH-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 39.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	235.33
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine?

The IUPAC name of 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine (CID 103019542) is 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine.

What is the SMILES notation for 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine?

The canonical SMILES for 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine is CC(=CCc1ccnn1C)CC1COCCN1.

What is the InChIKey of 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine?

The InChIKey is JZMCWXPYEQLGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(9-12-10-17-8-7-14-12)3-4-13-5-6-15-16(13)2/h3,5-6,12,14H,4,7-10H2,1-2H3.

What are the key properties of 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine?

3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine has a molecular weight of 235.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-(2-methylpyrazol-3-yl)but-2-enyl]morpholine is sourced from PubChem (CID 103019542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103019542 — identifiers, structure, computed properties (public domain)

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