ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate

C25H27N3O6 — CID 30551472

IUPACethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1
InChIInChI=1S/C25H27N3O6/c1-3-32-23(30)10-7-15-26-22(29)17-33-24(31)14-12-19-16-28(20-8-5-4-6-9-20)27-25(19)21-13-11-18(2)34-21/h4-6,8-9,11-14,16H,3,7,10,15,17H2,1-2H3,(H,26,29)/b14-12+
InChIKeyMGKGWKKXCSDIQB-WYMLVPIESA-N
MW465.51 g/mol
LogP3.46
Rot. Bonds11

About ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate

ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate (PubChem CID 30551472) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate
PubChem CID30551472
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Nameethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1
InChIInChI=1S/C25H27N3O6/c1-3-32-23(30)10-7-15-26-22(29)17-33-24(31)14-12-19-16-28(20-8-5-4-6-9-20)27-25(19)21-13-11-18(2)34-21/h4-6,8-9,11-14,16H,3,7,10,15,17H2,1-2H3,(H,26,29)/b14-12+
InChIKeyMGKGWKKXCSDIQB-WYMLVPIESA-N
XLogP3.46
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate with MolForge

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55417018
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4214613
ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate
CID 3928760
ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30128848
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3297876
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
(2-oxooxolan-3-yl) (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 75364988
(E)-N-cyclopropyl-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 36842749
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5026232
N-butyl-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 34230439
N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 103599366
(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-enamide
CID 86904126

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate (CID 30551472) is ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1.
What is the InChIKey of ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate?
The InChIKey is MGKGWKKXCSDIQB-WYMLVPIESA-N. The full InChI is InChI=1S/C25H27N3O6/c1-3-32-23(30)10-7-15-26-22(29)17-33-24(31)14-12-19-16-28(20-8-5-4-6-9-20)27-25(19)21-13-11-18(2)34-21/h4-6,8-9,11-14,16H,3,7,10,15,17H2,1-2H3,(H,26,29)/b14-12+.
What are the key properties of ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate?
ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate has a molecular weight of 465.51 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]oxyacetyl]amino]butanoate is sourced from PubChem (CID 30551472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).