methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate

C20H17FN4O6 — CID 55753214

IUPACmethyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN4O6/c1-12-9-18(24(23-12)15-6-4-14(21)5-7-15)22-19(26)11-31-17-10-13(20(27)30-2)3-8-16(17)25(28)29/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyXIMNYFVPJUTPLP-UHFFFAOYSA-N
MW428.38 g/mol
LogP3.03
Rot. Bonds7

About methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate

methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate (PubChem CID 55753214) has the molecular formula C20H17FN4O6 and a molecular weight of 428.38 g/mol. Its IUPAC name is methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
PubChem CID55753214
Molecular FormulaC20H17FN4O6
Molecular Weight428.38 g/mol
Exact Mass428.11
IUPAC Namemethyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN4O6/c1-12-9-18(24(23-12)15-6-4-14(21)5-7-15)22-19(26)11-31-17-10-13(20(27)30-2)3-8-16(17)25(28)29/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyXIMNYFVPJUTPLP-UHFFFAOYSA-N
XLogP3.03
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-(5-methyl-2-nitrophenoxy)acetamide
CID 41459403
methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753266
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 24569037
dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 2690933
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753653
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 17416315
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528814
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 24569367
2-(2,5-dichlorophenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55502673
N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 112833460
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262462
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 35534820

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
The IUPAC name of methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate (CID 55753214) is methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
The InChIKey is XIMNYFVPJUTPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O6/c1-12-9-18(24(23-12)15-6-4-14(21)5-7-15)22-19(26)11-31-17-10-13(20(27)30-2)3-8-16(17)25(28)29/h3-10H,11H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate has a molecular weight of 428.38 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate is sourced from PubChem (CID 55753214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).