[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

C18H19F3N2O3 — CID 55312452

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)Cn2ccc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C18H19F3N2O3/c1-10-7-12(3)14(8-11(10)2)17(25)13(4)26-16(24)9-23-6-5-15(22-23)18(19,20)21/h5-8,13H,9H2,1-4H3
InChIKeyCNJRYSXBJIOSNA-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.64
Rot. Bonds5

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 55312452) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID55312452
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)Cn2ccc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C18H19F3N2O3/c1-10-7-12(3)14(8-11(10)2)17(25)13(4)26-16(24)9-23-6-5-15(22-23)18(19,20)21/h5-8,13H,9H2,1-4H3
InChIKeyCNJRYSXBJIOSNA-UHFFFAOYSA-N
XLogP3.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 55312452) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is Cc1cc(C)c(C(=O)C(C)OC(=O)Cn2ccc(C(F)(F)F)n2)cc1C.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is CNJRYSXBJIOSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-10-7-12(3)14(8-11(10)2)17(25)13(4)26-16(24)9-23-6-5-15(22-23)18(19,20)21/h5-8,13H,9H2,1-4H3.
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 368.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 55312452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).