[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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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).