1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole

C8H11F3N2O — CID 58241684

IUPAC1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole
SMILESCc1nn(C)c(OCC(F)(F)F)c1C
InChIInChI=1S/C8H11F3N2O/c1-5-6(2)12-13(3)7(5)14-4-8(9,10)11/h4H2,1-3H3
InChIKeyNQZUSJHIAPTKMD-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.98
Rot. Bonds2

About 1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole

1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole (PubChem CID 58241684) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole.

Molecular Properties

Compound Name1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole
PubChem CID58241684
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole
SMILESCc1nn(C)c(OCC(F)(F)F)c1C
InChIInChI=1S/C8H11F3N2O/c1-5-6(2)12-13(3)7(5)14-4-8(9,10)11/h4H2,1-3H3
InChIKeyNQZUSJHIAPTKMD-UHFFFAOYSA-N
XLogP1.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole?
The IUPAC name of 1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole (CID 58241684) is 1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole.
What is the SMILES notation for 1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole?
The canonical SMILES for 1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole is Cc1nn(C)c(OCC(F)(F)F)c1C.
What is the InChIKey of 1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole?
The InChIKey is NQZUSJHIAPTKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-5-6(2)12-13(3)7(5)14-4-8(9,10)11/h4H2,1-3H3.
What are the key properties of 1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole?
1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole has a molecular weight of 208.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-5-(2,2,2-trifluoroethoxy)pyrazole is sourced from PubChem (CID 58241684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).