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

C18H21FN4O2 — CID 146243015

IUPAC3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
SMILESCN1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C18H21FN4O2/c1-21-8-10-22(11-9-21)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
InChIKeyVJUQJYNGPOPCTA-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.25
Rot. Bonds5

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

3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal (PubChem CID 146243015) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
PubChem CID146243015
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
SMILESCN1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C18H21FN4O2/c1-21-8-10-22(11-9-21)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
InChIKeyVJUQJYNGPOPCTA-UHFFFAOYSA-N
XLogP1.25
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 962221
9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 2772178
2-[4-(2-Fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 2772191
2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 2772181
3-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)-6-propylpyrimidin-4(3H)-one
CID 45535033
1-Ethyl-3-(4-propanoylpiperazin-1-yl)quinoxalin-2-one
CID 50837376
3-(4-butyrylpiperazino)-1-ethyl-2(1H)-quinoxalinone
CID 50837390
1-methyl-3-[4-(2-methylpentanoyl)piperazino]-2(1H)-quinoxalinone
CID 53131469
3-[4-(cyclobutylcarbonyl)piperazino]-1-propyl-2(1H)-quinoxalinone
CID 53131479
3-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-1-propylquinoxalin-2-one
CID 53131481
3-(4-Propanoylpiperazin-1-YL)-1-propyl-1,2-dihydroquinoxalin-2-one
CID 53131520
3-[4-(2-Methylpropanoyl)piperazin-1-YL]-1-propyl-1,2-dihydroquinoxalin-2-one
CID 53131523

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal (CID 146243015) is 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal is CN1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
The InChIKey is VJUQJYNGPOPCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-21-8-10-22(11-9-21)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-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal?
3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal has a molecular weight of 344.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 146243015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).