2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide

C18H13ClF3N3O3 — CID 57458253

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc(O)cc1
InChIInChI=1S/C18H13ClF3N3O3/c19-13-3-1-2-4-14(13)25-17(9-15(24-25)18(20,21)22)28-10-16(27)23-11-5-7-12(26)8-6-11/h1-9,26H,10H2,(H,23,27)
InChIKeyVWSYAVMKXWWKRM-UHFFFAOYSA-N
MW411.77 g/mol
LogP4.27
Rot. Bonds5

About 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide (PubChem CID 57458253) has the molecular formula C18H13ClF3N3O3 and a molecular weight of 411.77 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide
PubChem CID57458253
Molecular FormulaC18H13ClF3N3O3
Molecular Weight411.77 g/mol
Exact Mass411.06
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc(O)cc1
InChIInChI=1S/C18H13ClF3N3O3/c19-13-3-1-2-4-14(13)25-17(9-15(24-25)18(20,21)22)28-10-16(27)23-11-5-7-12(26)8-6-11/h1-9,26H,10H2,(H,23,27)
InChIKeyVWSYAVMKXWWKRM-UHFFFAOYSA-N
XLogP4.27
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

Gtpl-5804
CID 24958668
2-(2-chloro-4-fluorophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 2537230
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 10163534
Methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate
CID 21292451
1-[2-[2-(2,6-Dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959400
1-[2-[2-(2-Chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24960494
(2R)-2-[4-[[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenoxy]propanoic acid
CID 57458210
4-[4-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenoxy]phenol
CID 57458214
2-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-(2,6-dichlorophenyl)acetamide
CID 57458243
2-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-(2,4-dimethoxyphenyl)acetamide
CID 57458244
2-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 57458245
2-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-(5-methoxy-2-methylphenyl)acetamide
CID 57458246

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide (CID 57458253) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide is O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc(O)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide?
The InChIKey is VWSYAVMKXWWKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3/c19-13-3-1-2-4-14(13)25-17(9-15(24-25)18(20,21)22)28-10-16(27)23-11-5-7-12(26)8-6-11/h1-9,26H,10H2,(H,23,27).
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide has a molecular weight of 411.77 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 57458253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).