2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal

C₁₁H₁₈N₂O — CID 83830794

About 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal

2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal (PubChem CID 83830794) has the molecular formula C₁₁H₁₈N₂O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal.

Molecular Properties

• Compound Name: 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal
• PubChem CID: 83830794
• Molecular Formula: C₁₁H₁₈N₂O
• Molecular Weight: 194.28 g/mol
• Exact Mass: 194.14
• IUPAC Name: 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal
• SMILES: CCC(C=O)c1cc(C(C)C)nn1C
• InChI: InChI=1S/C11H18N2O/c1-5-9(7-14)11-6-10(8(2)3)12-13(11)4/h6-9H,5H2,1-4H3
• InChIKey: GUTJNUMOHYSZLZ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.28
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal?

The IUPAC name of 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal (CID 83830794) is 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal.

What is the SMILES notation for 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal?

The canonical SMILES for 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal is CCC(C=O)c1cc(C(C)C)nn1C.

What is the InChIKey of 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal?

The InChIKey is GUTJNUMOHYSZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-5-9(7-14)11-6-10(8(2)3)12-13(11)4/h6-9H,5H2,1-4H3.

What are the key properties of 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal?

2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal has a molecular weight of 194.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal is sourced from PubChem (CID 83830794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 83830794 — identifiers, structure, computed properties (public domain)

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