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

C19H25FN4O4S — CID 146243107

IUPAC1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
SMILESCS(=O)(=O)N1CCN(c2nc(CCCO)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C19H25FN4O4S/c1-29(27,28)24-10-8-22(9-11-24)18-19(26)23(14-17(21-18)3-2-12-25)13-15-4-6-16(20)7-5-15/h4-7,14,25H,2-3,8-13H2,1H3
InChIKeyMBXYIODWOUHAPX-UHFFFAOYSA-N
MW424.50 g/mol
LogP0.44
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one (PubChem CID 146243107) has the molecular formula C19H25FN4O4S and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
PubChem CID146243107
Molecular FormulaC19H25FN4O4S
Molecular Weight424.50 g/mol
Exact Mass424.16
IUPAC Name1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
SMILESCS(=O)(=O)N1CCN(c2nc(CCCO)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C19H25FN4O4S/c1-29(27,28)24-10-8-22(9-11-24)18-19(26)23(14-17(21-18)3-2-12-25)13-15-4-6-16(20)7-5-15/h4-7,14,25H,2-3,8-13H2,1H3
InChIKeyMBXYIODWOUHAPX-UHFFFAOYSA-N
XLogP0.44
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-(1,1-Dioxo-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
CID 146242907
5-Bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146242950
3-[4-[(4-Fluorophenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146242960
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146243005
1-[4-[(4-Fluorophenyl)methyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperidine-4-carboxamide
CID 146243026
1-[(4-Fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146243082
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
3-[4-(1-Aminoethenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one
CID 146251978
3-(1,1-Dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)pyrazin-2-one
CID 146251979
1-[(4-Fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
CID 146252133
5-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(4-fluorophenyl)methyl]pyrazin-2-one
CID 150350992

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one (CID 146243107) is 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one is CS(=O)(=O)N1CCN(c2nc(CCCO)cn(Cc3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The InChIKey is MBXYIODWOUHAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O4S/c1-29(27,28)24-10-8-22(9-11-24)18-19(26)23(14-17(21-18)3-2-12-25)13-15-4-6-16(20)7-5-15/h4-7,14,25H,2-3,8-13H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one has a molecular weight of 424.50 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one is sourced from PubChem (CID 146243107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).