[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C25H25N3O6 — CID 5031453

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2c1
InChIInChI=1S/C25H25N3O6/c1-5-32-18-11-12-20-19(13-18)15(2)23(34-20)25(31)33-14-21(29)26-22-16(3)27(4)28(24(22)30)17-9-7-6-8-10-17/h6-13H,5,14H2,1-4H3,(H,26,29)
InChIKeyAAEUYRHCPVDJKS-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.73
Rot. Bonds7

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 5031453) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID5031453
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2c1
InChIInChI=1S/C25H25N3O6/c1-5-32-18-11-12-20-19(13-18)15(2)23(34-20)25(31)33-14-21(29)26-22-16(3)27(4)28(24(22)30)17-9-7-6-8-10-17/h6-13H,5,14H2,1-4H3,(H,26,29)
InChIKeyAAEUYRHCPVDJKS-UHFFFAOYSA-N
XLogP3.73
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenoxy)acetamide
CID 2709614
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2640021
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 18287307
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514691
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-amino-5-hydroxybenzoate
CID 23761875
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-propanoylphenoxy)acetamide
CID 2709616
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2715214
2-(3-cyanophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 4819220
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985794
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4222781
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 8002058
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2363869

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 5031453) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc2oc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2c1.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is AAEUYRHCPVDJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-5-32-18-11-12-20-19(13-18)15(2)23(34-20)25(31)33-14-21(29)26-22-16(3)27(4)28(24(22)30)17-9-7-6-8-10-17/h6-13H,5,14H2,1-4H3,(H,26,29).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 5031453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).