[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate

C21H20ClN3O4 — CID 9065198

IUPAC[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)c1
InChIInChI=1S/C21H20ClN3O4/c1-25-19(11-18(24-25)15-6-8-17(22)9-7-15)23-20(26)13-29-21(27)16-5-3-4-14(10-16)12-28-2/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyIJPFAEOKXBKFCG-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.68
Rot. Bonds7

About [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate

[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate (PubChem CID 9065198) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
PubChem CID9065198
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)c1
InChIInChI=1S/C21H20ClN3O4/c1-25-19(11-18(24-25)15-6-8-17(22)9-7-15)23-20(26)13-29-21(27)16-5-3-4-14(10-16)12-28-2/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyIJPFAEOKXBKFCG-UHFFFAOYSA-N
XLogP3.68
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7797570
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(methoxymethyl)benzoate
CID 8923514
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759291
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954452
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064694
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529166
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(methoxymethyl)benzoate
CID 9064741
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 9064756
2-(4-chlorophenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386131
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064816
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163193

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate (CID 9065198) is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)c1.
What is the InChIKey of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The InChIKey is IJPFAEOKXBKFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-25-19(11-18(24-25)15-6-8-17(22)9-7-15)23-20(26)13-29-21(27)16-5-3-4-14(10-16)12-28-2/h3-11H,12-13H2,1-2H3,(H,23,26).
What are the key properties of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate has a molecular weight of 413.86 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 9065198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).