methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate

C18H15ClN4O4 — CID 170571454

IUPACmethyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1cn(Cc2nc(/C=C/c3ccc(Cl)cc3)no2)c(=O)c(C)n1
InChIInChI=1S/C18H15ClN4O4/c1-11-17(24)23(9-14(20-11)18(25)26-2)10-16-21-15(22-27-16)8-5-12-3-6-13(19)7-4-12/h3-9H,10H2,1-2H3/b8-5+
InChIKeyIHDCBCIJIULXBO-VMPITWQZSA-N
MW386.80 g/mol
LogP2.59
Rot. Bonds5

About methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate

methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate (PubChem CID 170571454) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate
PubChem CID170571454
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Namemethyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1cn(Cc2nc(/C=C/c3ccc(Cl)cc3)no2)c(=O)c(C)n1
InChIInChI=1S/C18H15ClN4O4/c1-11-17(24)23(9-14(20-11)18(25)26-2)10-16-21-15(22-27-16)8-5-12-3-6-13(19)7-4-12/h3-9H,10H2,1-2H3/b8-5+
InChIKeyIHDCBCIJIULXBO-VMPITWQZSA-N
XLogP2.59
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate with MolForge

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Related Compounds

3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrimidine-2,4-dione
CID 169129201
methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate
CID 170422246
methyl 1-benzyl-2-[(E)-2-phenylethenyl]imidazole-4-carboxylate
CID 154708456
methyl 4-[(4-methoxyphenyl)methyl]-5-oxo-6-[(E)-2-phenylethenyl]pyrazine-2-carboxylate
CID 169233543
4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one
CID 176872222
4-chloro-2-[[3-[(E)-2-(3,5-difluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 169128905
5-bromo-3-chloro-1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazin-2-one
CID 170571424
5-chloro-3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 170571458
N-(4-chlorophenyl)-5-[(1,3-dimethyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 126752156
methyl 5-chloro-1-[(4-chlorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 1485992
N-[5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 102083078
methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate
CID 55537712

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate?
The IUPAC name of methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate (CID 170571454) is methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate?
The canonical SMILES for methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate is COC(=O)c1cn(Cc2nc(/C=C/c3ccc(Cl)cc3)no2)c(=O)c(C)n1.
What is the InChIKey of methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate?
The InChIKey is IHDCBCIJIULXBO-VMPITWQZSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c1-11-17(24)23(9-14(20-11)18(25)26-2)10-16-21-15(22-27-16)8-5-12-3-6-13(19)7-4-12/h3-9H,10H2,1-2H3/b8-5+.
What are the key properties of methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate?
methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate has a molecular weight of 386.80 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-5-oxopyrazine-2-carboxylate is sourced from PubChem (CID 170571454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).