[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate

C21H20FN3O5 — CID 42001529

IUPAC[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FN3O5/c1-14-11-19(25(24-14)16-5-3-15(22)4-6-16)23-20(26)12-30-21(27)13-29-18-9-7-17(28-2)8-10-18/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyYWZTVIORWVGDAH-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.89
Rot. Bonds8

About [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (PubChem CID 42001529) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
PubChem CID42001529
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FN3O5/c1-14-11-19(25(24-14)16-5-3-15(22)4-6-16)23-20(26)12-30-21(27)13-29-18-9-7-17(28-2)8-10-18/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyYWZTVIORWVGDAH-UHFFFAOYSA-N
XLogP2.89
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 41285441
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-phenoxypropanoate
CID 24570195
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 35534820
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenoxy)acetamide
CID 18570175
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872728
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 41162093
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 9451889
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557677
4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide
CID 112805758
2-(3,5-difluorophenoxy)-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 53384949
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 24569367
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55469714

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (CID 42001529) is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The canonical SMILES for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is COc1ccc(OCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The InChIKey is YWZTVIORWVGDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-14-11-19(25(24-14)16-5-3-15(22)4-6-16)23-20(26)12-30-21(27)13-29-18-9-7-17(28-2)8-10-18/h3-11H,12-13H2,1-2H3,(H,23,26).
What are the key properties of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate has a molecular weight of 413.41 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is sourced from PubChem (CID 42001529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).