3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole

C9H13F3N2O2 — CID 125424901

IUPAC3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOC(Cc1cc(C(F)(F)F)n(C)n1)OC
InChIInChI=1S/C9H13F3N2O2/c1-14-7(9(10,11)12)4-6(13-14)5-8(15-2)16-3/h4,8H,5H2,1-3H3
InChIKeyCJDZAZVRJJZOMZ-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.60
Rot. Bonds4

About 3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole

3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 125424901) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID125424901
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOC(Cc1cc(C(F)(F)F)n(C)n1)OC
InChIInChI=1S/C9H13F3N2O2/c1-14-7(9(10,11)12)4-6(13-14)5-8(15-2)16-3/h4,8H,5H2,1-3H3
InChIKeyCJDZAZVRJJZOMZ-UHFFFAOYSA-N
XLogP1.60
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.60
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 3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole (CID 125424901) is 3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole is COC(Cc1cc(C(F)(F)F)n(C)n1)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is CJDZAZVRJJZOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-14-7(9(10,11)12)4-6(13-14)5-8(15-2)16-3/h4,8H,5H2,1-3H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole?
3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 238.21 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 125424901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).