2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide

C21H17ClF3N3O3 — CID 55503552

IUPAC2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide
SMILESCC(=O)c1cccc(OCC(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C21H17ClF3N3O3/c1-12-8-19(26-20(30)11-31-16-5-3-4-14(9-16)13(2)29)28(27-12)18-10-15(21(23,24)25)6-7-17(18)22/h3-10H,11H2,1-2H3,(H,26,30)
InChIKeyITDGVXPYQFXGLS-UHFFFAOYSA-N
MW451.83 g/mol
LogP5.07
Rot. Bonds6

About 2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide

2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide (PubChem CID 55503552) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide
PubChem CID55503552
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide
SMILESCC(=O)c1cccc(OCC(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C21H17ClF3N3O3/c1-12-8-19(26-20(30)11-31-16-5-3-4-14(9-16)13(2)29)28(27-12)18-10-15(21(23,24)25)6-7-17(18)22/h3-10H,11H2,1-2H3,(H,26,30)
InChIKeyITDGVXPYQFXGLS-UHFFFAOYSA-N
XLogP5.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.83
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-YL]-4-fluorobenzamide
CID 24720476
N-[1-(2,5-Dichlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-5-YL]-3-(trifluoromethyl)benzamide
CID 46087781
N-[3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-YL]-3-fluoro-5-(trifluoromethyl)benzamide
CID 46088030
N-[1-(2-Chlorophenyl)-3-phenyl-1H-pyrazol-5-YL]-4-(trifluoromethoxy)benzamide
CID 46088091
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide
CID 52555202
N-(3-acetylphenyl)-2-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxyacetamide
CID 57458481
1-[3-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]ethanone
CID 59240080
(E)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2328101
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3918362
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(3-phenoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 5159785
[2-[(5-Methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7701457
[2-[[5-Methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664335

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide (CID 55503552) is 2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide is CC(=O)c1cccc(OCC(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide?
The InChIKey is ITDGVXPYQFXGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-12-8-19(26-20(30)11-31-16-5-3-4-14(9-16)13(2)29)28(27-12)18-10-15(21(23,24)25)6-7-17(18)22/h3-10H,11H2,1-2H3,(H,26,30).
What are the key properties of 2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide?
2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide has a molecular weight of 451.83 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 55503552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).