4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

C20H21FN4O5 — CID 146243065

IUPAC4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C20H21FN4O5/c1-2-30-17(26)8-5-15-13-25(16-6-3-14(21)4-7-16)19(27)18(22-15)23-9-11-24(12-10-23)20(28)29/h3-8,13H,2,9-12H2,1H3,(H,28,29)/b8-5+
InChIKeyVJMZXQKIXZMXQP-VMPITWQZSA-N
MW416.41 g/mol
LogP1.75
Rot. Bonds5

About 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146243065) has the molecular formula C20H21FN4O5 and a molecular weight of 416.41 g/mol. Its IUPAC name is 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID146243065
Molecular FormulaC20H21FN4O5
Molecular Weight416.41 g/mol
Exact Mass416.15
IUPAC Name4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C20H21FN4O5/c1-2-30-17(26)8-5-15-13-25(16-6-3-14(21)4-7-16)19(27)18(22-15)23-9-11-24(12-10-23)20(28)29/h3-8,13H,2,9-12H2,1H3,(H,28,29)/b8-5+
InChIKeyVJMZXQKIXZMXQP-VMPITWQZSA-N
XLogP1.75
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

Ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 12096710
N-(2-fluorophenyl)-2-[4-(methoxymethyl)-2-(morpholin-4-yl)-6-oxopyrimidin-1(6H)-yl]acetamide
CID 50926652
N-(3-fluorophenyl)-2-[4-(methoxymethyl)-2-(morpholin-4-yl)-6-oxopyrimidin-1(6H)-yl]acetamide
CID 50926661
N-(4-Fluorophenyl)-2-[4-(methoxymethyl)-2-(morpholin-4-YL)-6-oxo-1,6-dihydropyrimidin-1-YL]acetamide
CID 51363356
3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-6-(methoxymethyl)-2-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 51363384
Ethyl 6-(4-(2-fluorophenyl)piperazine-1-yl)-3(2h)-pyridazinone-2-ylacetate
CID 12096709
4-[6-(3-Ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242933
3-[4-(4-Fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanoic acid
CID 146242961
Ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982
4-[4-(4-Fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243047
4-[4-(4-Fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243066
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-piperidin-1-ylpyrazin-2-one
CID 146243096

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (CID 146243065) is 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is CCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is VJMZXQKIXZMXQP-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21FN4O5/c1-2-30-17(26)8-5-15-13-25(16-6-3-14(21)4-7-16)19(27)18(22-15)23-9-11-24(12-10-23)20(28)29/h3-8,13H,2,9-12H2,1H3,(H,28,29)/b8-5+.
What are the key properties of 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 416.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146243065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).