4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

C18H21FN4O4 — CID 146243066

IUPAC4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(CCCO)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C18H21FN4O4/c19-13-3-5-15(6-4-13)23-12-14(2-1-11-24)20-16(17(23)25)21-7-9-22(10-8-21)18(26)27/h3-6,12,24H,1-2,7-11H2,(H,26,27)
InChIKeyJOXVEQDSVSCQLR-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.10
Rot. Bonds5

About 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146243066) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID146243066
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Name4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(CCCO)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C18H21FN4O4/c19-13-3-5-15(6-4-13)23-12-14(2-1-11-24)20-16(17(23)25)21-7-9-22(10-8-21)18(26)27/h3-6,12,24H,1-2,7-11H2,(H,26,27)
InChIKeyJOXVEQDSVSCQLR-UHFFFAOYSA-N
XLogP1.10
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(4-Fluorophenyl)piperazin-1-yl]-3-(4-hydroxybutyl)-2-methyl-5-nitropyrimidin-4-one
CID 140009495
4-(7-Fluoro-3-oxo-4-phenylquinoxalin-2-yl)piperazine-1-carboxylic acid
CID 143180225
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
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146243005
3-[4-(4-Fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146243015
3-[4-(4-Fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanal
CID 146243040
4-[4-(4-Fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243047
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146243054
4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243065
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-piperidin-1-ylpyrazin-2-one
CID 146243096

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (CID 146243066) is 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(CCCO)cn(-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is JOXVEQDSVSCQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4/c19-13-3-5-15(6-4-13)23-12-14(2-1-11-24)20-16(17(23)25)21-7-9-22(10-8-21)18(26)27/h3-6,12,24H,1-2,7-11H2,(H,26,27).
What are the key properties of 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 376.39 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146243066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).