[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C25H27N3O4S — CID 42983867

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCC1CN(C(=O)COC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)CC(C)O1
InChIInChI=1S/C25H27N3O4S/c1-18-13-27(14-19(2)32-18)23(29)17-31-24(30)11-10-21-16-28(15-20-7-4-3-5-8-20)26-25(21)22-9-6-12-33-22/h3-12,16,18-19H,13-15,17H2,1-2H3/b11-10+
InChIKeyIALBDTLXNNIREK-ZHACJKMWSA-N
MW465.58 g/mol
LogP3.85
Rot. Bonds7

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 42983867) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID42983867
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCC1CN(C(=O)COC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)CC(C)O1
InChIInChI=1S/C25H27N3O4S/c1-18-13-27(14-19(2)32-18)23(29)17-31-24(30)11-10-21-16-28(15-20-7-4-3-5-8-20)26-25(21)22-9-6-12-33-22/h3-12,16,18-19H,13-15,17H2,1-2H3/b11-10+
InChIKeyIALBDTLXNNIREK-ZHACJKMWSA-N
XLogP3.85
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7186623
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 46606686
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 75459768
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 43018223
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2414759
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854297
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 55418096
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 55972978
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
1-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55509705

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 42983867) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is CC1CN(C(=O)COC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)CC(C)O1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is IALBDTLXNNIREK-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-18-13-27(14-19(2)32-18)23(29)17-31-24(30)11-10-21-16-28(15-20-7-4-3-5-8-20)26-25(21)22-9-6-12-33-22/h3-12,16,18-19H,13-15,17H2,1-2H3/b11-10+.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 465.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 42983867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).