1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole

C8H11F3N2O2 — CID 66221487

IUPAC1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole
SMILESCOC(Cn1ccc(C(F)(F)F)n1)OC
InChIInChI=1S/C8H11F3N2O2/c1-14-7(15-2)5-13-4-3-6(12-13)8(9,10)11/h3-4,7H,5H2,1-2H3
InChIKeyPUXQJGHIAIUFSZ-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.52
Rot. Bonds4

About 1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole

1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 66221487) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole
PubChem CID66221487
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Name1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole
SMILESCOC(Cn1ccc(C(F)(F)F)n1)OC
InChIInChI=1S/C8H11F3N2O2/c1-14-7(15-2)5-13-4-3-6(12-13)8(9,10)11/h3-4,7H,5H2,1-2H3
InChIKeyPUXQJGHIAIUFSZ-UHFFFAOYSA-N
XLogP1.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole (CID 66221487) is 1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole is COC(Cn1ccc(C(F)(F)F)n1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is PUXQJGHIAIUFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2/c1-14-7(15-2)5-13-4-3-6(12-13)8(9,10)11/h3-4,7H,5H2,1-2H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole?
1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 224.18 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66221487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).