[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate

C24H25N3O3 — CID 2093973

IUPAC[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cc(-c2cc(C)c(C)cc2C)nn1-c1ccccc1
InChIInChI=1S/C24H25N3O3/c1-5-9-24(29)30-15-23(28)25-22-14-21(20-13-17(3)16(2)12-18(20)4)26-27(22)19-10-7-6-8-11-19/h5-14H,15H2,1-4H3,(H,25,28)/b9-5+
InChIKeyJOGOIAOFLXKIBC-WEVVVXLNSA-N
MW403.48 g/mol
LogP4.52
Rot. Bonds6

About [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate

[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate (PubChem CID 2093973) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate
PubChem CID2093973
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cc(-c2cc(C)c(C)cc2C)nn1-c1ccccc1
InChIInChI=1S/C24H25N3O3/c1-5-9-24(29)30-15-23(28)25-22-14-21(20-13-17(3)16(2)12-18(20)4)26-27(22)19-10-7-6-8-11-19/h5-14H,15H2,1-4H3,(H,25,28)/b9-5+
InChIKeyJOGOIAOFLXKIBC-WEVVVXLNSA-N
XLogP4.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate?
The IUPAC name of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate (CID 2093973) is [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate?
The canonical SMILES for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1cc(-c2cc(C)c(C)cc2C)nn1-c1ccccc1.
What is the InChIKey of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate?
The InChIKey is JOGOIAOFLXKIBC-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-5-9-24(29)30-15-23(28)25-22-14-21(20-13-17(3)16(2)12-18(20)4)26-27(22)19-10-7-6-8-11-19/h5-14H,15H2,1-4H3,(H,25,28)/b9-5+.
What are the key properties of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate?
[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate has a molecular weight of 403.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] (E)-but-2-enoate is sourced from PubChem (CID 2093973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).