[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C20H25N3O6 — CID 8641161

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C20H25N3O6/c1-12-20(13(2)23(3)22-12)21-18(24)11-29-19(25)8-7-14-9-16(27-5)17(28-6)10-15(14)26-4/h7-10H,11H2,1-6H3,(H,21,24)/b8-7+
InChIKeyOLRWZEZDVCYJFI-BQYQJAHWSA-N
MW403.44 g/mol
LogP2.26
Rot. Bonds8

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 8641161) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID8641161
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C20H25N3O6/c1-12-20(13(2)23(3)22-12)21-18(24)11-29-19(25)8-7-14-9-16(27-5)17(28-6)10-15(14)26-4/h7-10H,11H2,1-6H3,(H,21,24)/b8-7+
InChIKeyOLRWZEZDVCYJFI-BQYQJAHWSA-N
XLogP2.26
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 8603291
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 8600801
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7716106
2-(2-methoxy-4-methylphenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9354234
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 8520676
2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60717287
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 5-chloro-2-methoxybenzoate
CID 7715367
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7702649
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949588
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(4-methoxyphenyl)acetate
CID 7699065
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792840
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8651143

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 8641161) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)Nc1c(C)nn(C)c1C.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is OLRWZEZDVCYJFI-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-12-20(13(2)23(3)22-12)21-18(24)11-29-19(25)8-7-14-9-16(27-5)17(28-6)10-15(14)26-4/h7-10H,11H2,1-6H3,(H,21,24)/b8-7+.
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 403.44 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8641161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).