ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate

C20H22FN3O3 — CID 146251807

IUPACethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CCCCC2)n1
InChIInChI=1S/C20H22FN3O3/c1-2-27-18(25)11-8-16-14-24(17-9-6-15(21)7-10-17)20(26)19(22-16)23-12-4-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3/b11-8+
InChIKeyQQRYDOAMVUDFND-DHZHZOJOSA-N
MW371.41 g/mol
LogP2.94
Rot. Bonds5

About ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate

ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate (PubChem CID 146251807) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate
PubChem CID146251807
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Nameethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CCCCC2)n1
InChIInChI=1S/C20H22FN3O3/c1-2-27-18(25)11-8-16-14-24(17-9-6-15(21)7-10-17)20(26)19(22-16)23-12-4-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3/b11-8+
InChIKeyQQRYDOAMVUDFND-DHZHZOJOSA-N
XLogP2.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-cyano-3-[4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 1834626
ethyl (2E)-2-cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 1835877
Ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 12096710
3-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)-6-propylpyrimidin-4(3H)-one
CID 45535033
3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-6-(methoxymethyl)-2-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 51363384
Methyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 11348546
Ethyl 6-(4-(2-fluorophenyl)piperazine-1-yl)-3(2h)-pyridazinone-2-ylacetate
CID 12096709
(E)-ethyl-3-(7-((ethyl(4-fluorophenyl)amino)methyl)-2-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-3-yl)acrylate
CID 118018000
ethyl 3-[7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]prop-2-enoate
CID 123730727
ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dimethyl-3H-pyrazole-5-carboxylate
CID 143061896
4-[6-(3-Ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242933
Ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate (CID 146251807) is ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CCCCC2)n1.
What is the InChIKey of ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate?
The InChIKey is QQRYDOAMVUDFND-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-2-27-18(25)11-8-16-14-24(17-9-6-15(21)7-10-17)20(26)19(22-16)23-12-4-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3/b11-8+.
What are the key properties of ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate?
ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate has a molecular weight of 371.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 146251807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).