3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal

C18H21FN4O4S — CID 146242973

IUPAC3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
SMILESCS(=O)(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C18H21FN4O4S/c1-28(26,27)22-10-8-21(9-11-22)17-18(25)23(13-15(20-17)3-2-12-24)16-6-4-14(19)5-7-16/h4-7,12-13H,2-3,8-11H2,1H3
InChIKeyJRIQEFSZMLUMQX-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.58
Rot. Bonds6

About 3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal

3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal (PubChem CID 146242973) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
PubChem CID146242973
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
SMILESCS(=O)(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C18H21FN4O4S/c1-28(26,27)22-10-8-21(9-11-22)17-18(25)23(13-15(20-17)3-2-12-24)16-6-4-14(19)5-7-16/h4-7,12-13H,2-3,8-11H2,1H3
InChIKeyJRIQEFSZMLUMQX-UHFFFAOYSA-N
XLogP0.58
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-2-oxopiperidin-3-yl]-N-methylmethanesulfonamide
CID 58778164
4-[6-(3-Ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242933
3-[4-[(4-Fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146242960
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
3-[4-(4-Fluorophenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal
CID 146251810
Tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 146251842
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
CID 146251973
Ethyl 3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanoate
CID 146252068

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal (CID 146242973) is 3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal is CS(=O)(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The InChIKey is JRIQEFSZMLUMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c1-28(26,27)22-10-8-21(9-11-22)17-18(25)23(13-15(20-17)3-2-12-24)16-6-4-14(19)5-7-16/h4-7,12-13H,2-3,8-11H2,1H3.
What are the key properties of 3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal has a molecular weight of 408.46 g/mol, XLogP of 0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 146242973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).