tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

C22H29FN4O4 — CID 146251843

IUPACtert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCCO)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C22H29FN4O4/c1-22(2,3)31-21(30)26-12-10-25(11-13-26)19-20(29)27(15-17(24-19)5-4-14-28)18-8-6-16(23)7-9-18/h6-9,15,28H,4-5,10-14H2,1-3H3
InChIKeyBTRPQSJFMPICBM-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 146251843) has the molecular formula C22H29FN4O4 and a molecular weight of 432.50 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
PubChem CID146251843
Molecular FormulaC22H29FN4O4
Molecular Weight432.50 g/mol
Exact Mass432.22
IUPAC Nametert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCCO)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C22H29FN4O4/c1-22(2,3)31-21(30)26-12-10-25(11-13-26)19-20(29)27(15-17(24-19)5-4-14-28)18-8-6-16(23)7-9-18/h6-9,15,28H,4-5,10-14H2,1-3H3
InChIKeyBTRPQSJFMPICBM-UHFFFAOYSA-N
XLogP2.35
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 4-(7-fluoro-3-oxo-4-phenylquinoxalin-2-yl)piperazine-1-carboxylate
CID 58599416
Tert-butyl 4-[4-(2-fluorophenyl)-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate
CID 58599417
Tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate
CID 58599423
3-[3-Fluoro-4-[4-[2-[[1-hydroxy-2-[(1-propylpyrazin-2-ylidene)amino]ethyl]-methylamino]acetyl]piperazin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 143999466
4-[6-(3-Ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242933
3-[4-(4-Fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanoic acid
CID 146242961
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
4-[4-(4-Fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243047
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146243054
4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (CID 146251843) is tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(CCCO)cn(-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is BTRPQSJFMPICBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O4/c1-22(2,3)31-21(30)26-12-10-25(11-13-26)19-20(29)27(15-17(24-19)5-4-14-28)18-8-6-16(23)7-9-18/h6-9,15,28H,4-5,10-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).