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

C25H25N3O5 — CID 16520032

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)oc2ccccc12
InChIInChI=1S/C25H25N3O5/c1-4-31-14-20-19-12-8-9-13-21(19)33-24(20)25(30)32-15-22(29)26-23-16(2)27-28(17(23)3)18-10-6-5-7-11-18/h5-13H,4,14-15H2,1-3H3,(H,26,29)
InChIKeyGQUGHUMCTAQDRG-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.57
Rot. Bonds8

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 16520032) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID16520032
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)oc2ccccc12
InChIInChI=1S/C25H25N3O5/c1-4-31-14-20-19-12-8-9-13-21(19)33-24(20)25(30)32-15-22(29)26-23-16(2)27-28(17(23)3)18-10-6-5-7-11-18/h5-13H,4,14-15H2,1-3H3,(H,26,29)
InChIKeyGQUGHUMCTAQDRG-UHFFFAOYSA-N
XLogP4.57
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(ethoxymethyl)-1-benzofuran-2-carboxamide
CID 16575231
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16519960
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520042
[2-(tert-butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660979
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 2551883
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660962
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551712
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 16520032) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)oc2ccccc12.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is GQUGHUMCTAQDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-4-31-14-20-19-12-8-9-13-21(19)33-24(20)25(30)32-15-22(29)26-23-16(2)27-28(17(23)3)18-10-6-5-7-11-18/h5-13H,4,14-15H2,1-3H3,(H,26,29).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16520032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).