ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate

C16H15N3O5 — CID 162745406

IUPACethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate
SMILESCCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)n1ccc2nccnc21
InChIInChI=1S/C16H15N3O5/c1-3-22-16(21)12(9-23-13-8-10(2)15(20)24-13)19-7-4-11-14(19)18-6-5-17-11/h4-9,13H,3H2,1-2H3/b12-9-
InChIKeyXXLQJPCPXGNKRA-XFXZXTDPSA-N
MW329.31 g/mol
LogP1.64
Rot. Bonds5

About ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate

ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate (PubChem CID 162745406) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate
PubChem CID162745406
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Nameethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate
SMILESCCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)n1ccc2nccnc21
InChIInChI=1S/C16H15N3O5/c1-3-22-16(21)12(9-23-13-8-10(2)15(20)24-13)19-7-4-11-14(19)18-6-5-17-11/h4-9,13H,3H2,1-2H3/b12-9-
InChIKeyXXLQJPCPXGNKRA-XFXZXTDPSA-N
XLogP1.64
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 162745396
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CID 170309382
ethyl (E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate
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ethyl imidazo[1,2-b]pyridazine-8-carboxylate
CID 139465945
methyl (E)-2-cyclohexa-1,5-dien-1-yl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
CID 146264963
(4-methyl-5-oxo-2H-furan-2-yl) N-(2-ethylphenyl)carbamate
CID 67450607
diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate
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ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
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(1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one
CID 139496833

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate (CID 162745406) is ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate is CCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)n1ccc2nccnc21.
What is the InChIKey of ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate?
The InChIKey is XXLQJPCPXGNKRA-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-3-22-16(21)12(9-23-13-8-10(2)15(20)24-13)19-7-4-11-14(19)18-6-5-17-11/h4-9,13H,3H2,1-2H3/b12-9-.
What are the key properties of ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate?
ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate has a molecular weight of 329.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-pyrrolo[2,3-b]pyrazin-5-ylprop-2-enoate is sourced from PubChem (CID 162745406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).