2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide

C24H25N3O4 — CID 19556620

IUPAC2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C/C(=O)c2cn(C)nc2C)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C24H25N3O4/c1-4-30-23-14-18(10-12-21(28)20-15-27(3)26-17(20)2)11-13-22(23)31-16-24(29)25-19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3,(H,25,29)/b12-10+
InChIKeyXZILZGASEYQJAH-ZRDIBKRKSA-N
MW419.48 g/mol
LogP4.04
Rot. Bonds9

About 2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide

2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 19556620) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide
PubChem CID19556620
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C/C(=O)c2cn(C)nc2C)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C24H25N3O4/c1-4-30-23-14-18(10-12-21(28)20-15-27(3)26-17(20)2)11-13-22(23)31-16-24(29)25-19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3,(H,25,29)/b12-10+
InChIKeyXZILZGASEYQJAH-ZRDIBKRKSA-N
XLogP4.04
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567092
2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19567439
2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19567233
2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19554872
2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
2-[4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 19556804
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567091
2-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19540809
2-[2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenoxy]-N-phenylacetamide
CID 6489928
2-[2-ethoxy-4-[(E)-3-(1-ethylpyrazol-3-yl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19563503
2-[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 9024774
2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19560745

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide (CID 19556620) is 2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(/C=C/C(=O)c2cn(C)nc2C)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The InChIKey is XZILZGASEYQJAH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-30-23-14-18(10-12-21(28)20-15-27(3)26-17(20)2)11-13-22(23)31-16-24(29)25-19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3,(H,25,29)/b12-10+.
What are the key properties of 2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide?
2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 419.48 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 19556620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).