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

C21H19ClF3N3O4 — CID 57458283

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1OC
InChIInChI=1S/C21H19ClF3N3O4/c1-30-16-8-7-13(9-17(16)31-2)11-26-19(29)12-32-20-10-18(21(23,24)25)27-28(20)15-6-4-3-5-14(15)22/h3-10H,11-12H2,1-2H3,(H,26,29)
InChIKeyHHWWZQFISBIYFT-UHFFFAOYSA-N
MW469.85 g/mol
LogP4.26
Rot. Bonds8

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

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 57458283) has the molecular formula C21H19ClF3N3O4 and a molecular weight of 469.85 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID57458283
Molecular FormulaC21H19ClF3N3O4
Molecular Weight469.85 g/mol
Exact Mass469.10
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1OC
InChIInChI=1S/C21H19ClF3N3O4/c1-30-16-8-7-13(9-17(16)31-2)11-26-19(29)12-32-20-10-18(21(23,24)25)27-28(20)15-6-4-3-5-14(15)22/h3-10H,11-12H2,1-2H3,(H,26,29)
InChIKeyHHWWZQFISBIYFT-UHFFFAOYSA-N
XLogP4.26
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 57458283) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1OC.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is HHWWZQFISBIYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4/c1-30-16-8-7-13(9-17(16)31-2)11-26-19(29)12-32-20-10-18(21(23,24)25)27-28(20)15-6-4-3-5-14(15)22/h3-10H,11-12H2,1-2H3,(H,26,29).
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 469.85 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 57458283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).