4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole

C₈H₉F₅N₂O — CID 142791594

About 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole

4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole (PubChem CID 142791594) has the molecular formula C₈H₉F₅N₂O and a molecular weight of 244.16 g/mol. Its IUPAC name is 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole.

Molecular Properties

• Compound Name: 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole
• PubChem CID: 142791594
• Molecular Formula: C₈H₉F₅N₂O
• Molecular Weight: 244.16 g/mol
• Exact Mass: 244.06
• IUPAC Name: 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole
• SMILES: COc1cnn(CCC(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C8H9F5N2O/c1-16-6-4-14-15(5-6)3-2-7(9,10)8(11,12)13/h4-5H,2-3H2,1H3
• InChIKey: ASCCRKBCGXXMQI-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.16
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?

The IUPAC name of 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole (CID 142791594) is 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole.

What is the SMILES notation for 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?

The canonical SMILES for 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole is COc1cnn(CCC(F)(F)C(F)(F)F)c1.

What is the InChIKey of 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?

The InChIKey is ASCCRKBCGXXMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5N2O/c1-16-6-4-14-15(5-6)3-2-7(9,10)8(11,12)13/h4-5H,2-3H2,1H3.

What are the key properties of 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole?

4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole has a molecular weight of 244.16 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-1-(3,3,4,4,4-pentafluorobutyl)pyrazole is sourced from PubChem (CID 142791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142791594 — identifiers, structure, computed properties (public domain)

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