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

C19H25FN4O2S — CID 146251868

IUPAC1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
SMILESCSN1CCN(c2nc(CCCO)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C19H25FN4O2S/c1-27-24-10-8-22(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
InChIKeyYZJHJFVNHQCOTG-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.76
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one (PubChem CID 146251868) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
PubChem CID146251868
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Name1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
SMILESCSN1CCN(c2nc(CCCO)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C19H25FN4O2S/c1-27-24-10-8-22(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
InChIKeyYZJHJFVNHQCOTG-UHFFFAOYSA-N
XLogP1.76
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(dimethylamino)methyl]phenyl]-1-ethyl-3-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]pyrazin-2-one
CID 177662241
1-ethyl-5-(5-fluoro-2-methylphenyl)-3-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]pyrazin-2-one
CID 177663260
1-ethyl-3-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-phenylpyrazin-2-one
CID 177664600
5-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-3-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]pyrazin-2-one
CID 177664724
1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one
CID 134468759
5-Bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146242923
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
(E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146242965
Ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243021
1-[4-[(4-Fluorophenyl)methyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperidine-4-carboxamide
CID 146243026
3-[4-[(4-Fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146243028

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one (CID 146251868) is 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one is CSN1CCN(c2nc(CCCO)cn(Cc3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
The InChIKey is YZJHJFVNHQCOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-27-24-10-8-22(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-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one has a molecular weight of 392.50 g/mol, XLogP of 1.76, 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-methylsulfanylpiperazin-1-yl)pyrazin-2-one is sourced from PubChem (CID 146251868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).