5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one

C16H18BrFN4O3S — CID 146242950

IUPAC5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
SMILESCS(=O)(=O)N1CCN(c2nc(Br)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C16H18BrFN4O3S/c1-26(24,25)22-8-6-20(7-9-22)15-16(23)21(11-14(17)19-15)10-12-2-4-13(18)5-3-12/h2-5,11H,6-10H2,1H3
InChIKeyNVKKGJQZBJWHHI-UHFFFAOYSA-N
MW445.31 g/mol
LogP1.27
Rot. Bonds4

About 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one

5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one (PubChem CID 146242950) has the molecular formula C16H18BrFN4O3S and a molecular weight of 445.31 g/mol. Its IUPAC name is 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
PubChem CID146242950
Molecular FormulaC16H18BrFN4O3S
Molecular Weight445.31 g/mol
Exact Mass444.03
IUPAC Name5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
SMILESCS(=O)(=O)N1CCN(c2nc(Br)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C16H18BrFN4O3S/c1-26(24,25)22-8-6-20(7-9-22)15-16(23)21(11-14(17)19-15)10-12-2-4-13(18)5-3-12/h2-5,11H,6-10H2,1H3
InChIKeyNVKKGJQZBJWHHI-UHFFFAOYSA-N
XLogP1.27
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(2-Fluorophenyl)methylsulfonyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 23061236
1-(2,4,5-Trifluorobenzyl)-3-(4-tert-butoxycarbonyl-1-piperazinyl)-2(1h)-pyrazinone
CID 69366630
3-[2-(4-Methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 129198210
5-Bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146242923
3-[4-[(4-Fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146242960
5-Bromo-3-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
CID 146242976
5-Bromo-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
CID 146242978
1-[6-Bromo-4-[(4-fluorophenyl)methyl]-3-oxopyrazin-2-yl]piperidine-4-carboxamide
CID 146243025
1-[(4-Fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146243107
1-[(4-Fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
CID 146251868
5-Bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
CID 146251974
5-Bromo-1-[(4-fluorophenyl)methyl]-3-thiomorpholin-4-ylpyrazin-2-one
CID 146251975

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one (CID 146242950) is 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The canonical SMILES for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one is CS(=O)(=O)N1CCN(c2nc(Br)cn(Cc3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The InChIKey is NVKKGJQZBJWHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O3S/c1-26(24,25)22-8-6-20(7-9-22)15-16(23)21(11-14(17)19-15)10-12-2-4-13(18)5-3-12/h2-5,11H,6-10H2,1H3.
What are the key properties of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one has a molecular weight of 445.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one is sourced from PubChem (CID 146242950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).