5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole

C₇H₇ClF₄N₂ — CID 121210625

About 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole

5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 121210625) has the molecular formula C₇H₇ClF₄N₂ and a molecular weight of 230.59 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole
• PubChem CID: 121210625
• Molecular Formula: C₇H₇ClF₄N₂
• Molecular Weight: 230.59 g/mol
• Exact Mass: 230.02
• IUPAC Name: 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole
• SMILES: FCCn1nc(C(F)(F)F)cc1CCl
• InChI: InChI=1S/C7H7ClF4N2/c8-4-5-3-6(7(10,11)12)13-14(5)2-1-9/h3H,1-2,4H2
• InChIKey: DUVNTKMNQPZRJG-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	230.59
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole?

The IUPAC name of 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole (CID 121210625) is 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole.

What is the SMILES notation for 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole?

The canonical SMILES for 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole is FCCn1nc(C(F)(F)F)cc1CCl.

What is the InChIKey of 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole?

The InChIKey is DUVNTKMNQPZRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF4N2/c8-4-5-3-6(7(10,11)12)13-14(5)2-1-9/h3H,1-2,4H2.

What are the key properties of 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole?

5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 230.59 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(chloromethyl)-1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 121210625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121210625 — identifiers, structure, computed properties (public domain)

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