2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone

C23H20ClF3N2O3 — CID 54226361

IUPAC2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCCn1ncc(C(=O)c2cc(C)c(C(F)(F)F)c(C)c2Cl)c1OCC(=O)c1ccccc1
InChIInChI=1S/C23H20ClF3N2O3/c1-4-29-22(32-12-18(30)15-8-6-5-7-9-15)17(11-28-29)21(31)16-10-13(2)19(23(25,26)27)14(3)20(16)24/h5-11H,4,12H2,1-3H3
InChIKeyQGDAEOORVNMHSH-UHFFFAOYSA-N
MW464.87 g/mol
LogP5.68
Rot. Bonds7

About 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone

2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 54226361) has the molecular formula C23H20ClF3N2O3 and a molecular weight of 464.87 g/mol. Its IUPAC name is 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone
PubChem CID54226361
Molecular FormulaC23H20ClF3N2O3
Molecular Weight464.87 g/mol
Exact Mass464.11
IUPAC Name2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCCn1ncc(C(=O)c2cc(C)c(C(F)(F)F)c(C)c2Cl)c1OCC(=O)c1ccccc1
InChIInChI=1S/C23H20ClF3N2O3/c1-4-29-22(32-12-18(30)15-8-6-5-7-9-15)17(11-28-29)21(31)16-10-13(2)19(23(25,26)27)14(3)20(16)24/h5-11H,4,12H2,1-3H3
InChIKeyQGDAEOORVNMHSH-UHFFFAOYSA-N
XLogP5.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.87
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzofenap
CID 94686
(2,4-Dichlorophenyl)-[5-[(2-fluorophenyl)methoxy]-1-methylpyrazol-4-yl]methanone
CID 13631229
[2-Chloro-3,5-dimethyl-4-(trifluoromethyl)phenyl]-(5-ethoxy-1-ethylpyrazol-4-yl)methanone
CID 53672377
[2-Chloro-3,5-dimethyl-4-(trifluoromethyl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
CID 53836823
[4-(2,4-Dichloro-3,5-dimethylbenzoyl)-1-ethylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
CID 53882016
(2,4-Dichloro-3,5-dimethylphenyl)-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
CID 53898069
[2-Chloro-3,5-dimethyl-4-(trifluoromethyl)phenyl]-(1-ethyl-5-phenylmethoxypyrazol-4-yl)methanone
CID 53921084
[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate
CID 53949615
[4-[2-Chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate
CID 54048011
2-[4-[2-Chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone
CID 54051143
[4-(2,4-Dichloro-3,5-dimethylbenzoyl)-1-methylpyrazol-5-yl] 4-(trifluoromethyl)benzoate
CID 54061757
[4-[4-Chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54128539

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone (CID 54226361) is 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone is CCn1ncc(C(=O)c2cc(C)c(C(F)(F)F)c(C)c2Cl)c1OCC(=O)c1ccccc1.
What is the InChIKey of 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is QGDAEOORVNMHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3/c1-4-29-22(32-12-18(30)15-8-6-5-7-9-15)17(11-28-29)21(31)16-10-13(2)19(23(25,26)27)14(3)20(16)24/h5-11H,4,12H2,1-3H3.
What are the key properties of 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone?
2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 464.87 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 54226361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).