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

C23H24ClF3N4O3 — CID 57458258

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide
SMILESCCN(CC)Cc1cc(NC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)ccc1O
InChIInChI=1S/C23H24ClF3N4O3/c1-3-30(4-2)13-15-11-16(9-10-19(15)32)28-21(33)14-34-22-12-20(23(25,26)27)29-31(22)18-8-6-5-7-17(18)24/h5-12,32H,3-4,13-14H2,1-2H3,(H,28,33)
InChIKeyXIJVHNOPGFPEPS-UHFFFAOYSA-N
MW496.92 g/mol
LogP5.11
Rot. Bonds9

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

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide (PubChem CID 57458258) has the molecular formula C23H24ClF3N4O3 and a molecular weight of 496.92 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide
PubChem CID57458258
Molecular FormulaC23H24ClF3N4O3
Molecular Weight496.92 g/mol
Exact Mass496.15
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide
SMILESCCN(CC)Cc1cc(NC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)ccc1O
InChIInChI=1S/C23H24ClF3N4O3/c1-3-30(4-2)13-15-11-16(9-10-19(15)32)28-21(33)14-34-22-12-20(23(25,26)27)29-31(22)18-8-6-5-7-17(18)24/h5-12,32H,3-4,13-14H2,1-2H3,(H,28,33)
InChIKeyXIJVHNOPGFPEPS-UHFFFAOYSA-N
XLogP5.11
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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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-(diethylaminomethyl)-4-hydroxyphenyl]acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide (CID 57458258) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide is CCN(CC)Cc1cc(NC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)ccc1O.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide?
The InChIKey is XIJVHNOPGFPEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3/c1-3-30(4-2)13-15-11-16(9-10-19(15)32)28-21(33)14-34-22-12-20(23(25,26)27)29-31(22)18-8-6-5-7-17(18)24/h5-12,32H,3-4,13-14H2,1-2H3,(H,28,33).
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide has a molecular weight of 496.92 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 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-(diethylaminomethyl)-4-hydroxyphenyl]acetamide is sourced from PubChem (CID 57458258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).