[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

C17H18N2O4 — CID 24687756

IUPAC[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCCOc1ccc(C(=O)C(C)OC(=O)c2cnc(C)cn2)cc1
InChIInChI=1S/C17H18N2O4/c1-4-22-14-7-5-13(6-8-14)16(20)12(3)23-17(21)15-10-18-11(2)9-19-15/h5-10,12H,4H2,1-3H3
InChIKeyPDPXPUPSZQPFRG-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.61
Rot. Bonds6

About [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 24687756) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID24687756
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCCOc1ccc(C(=O)C(C)OC(=O)c2cnc(C)cn2)cc1
InChIInChI=1S/C17H18N2O4/c1-4-22-14-7-5-13(6-8-14)16(20)12(3)23-17(21)15-10-18-11(2)9-19-15/h5-10,12H,4H2,1-3H3
InChIKeyPDPXPUPSZQPFRG-UHFFFAOYSA-N
XLogP2.61
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Bifenazat metabolite
CID 139594559
Butyl 5-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)oxy]-2-pyrazinecarboxylate
CID 122178919
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2637980
(4-Methoxycarbonylphenyl) pyrazine-2-carboxylate
CID 2678019
(4-Phenylphenyl) 5-methylpyrazine-2-carboxylate
CID 7926506
[2-(4-Fluorophenyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950188
(1-Oxo-1-phenylpropan-2-yl) pyrazine-2-carboxylate
CID 24687258
2-{4-[(4-Methylbenzoyl)oxy]phenyl}-2-oxoethyl 2-pyrazinecarboxylate
CID 3832481
Pyrazinecarboxylic acid, 4-methylphenyl ester
CID 122713
Pyrazinecarboxylic acid, 4-(1,1-dimethylethyl)phenyl ester
CID 122714
2-Oxo-2-phenylethyl 2-pyrazinecarboxylate
CID 647387
4-(Phenoxycarbonyl)benzyl 2-pyrazinecarboxylate
CID 976280

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (CID 24687756) is [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is CCOc1ccc(C(=O)C(C)OC(=O)c2cnc(C)cn2)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is PDPXPUPSZQPFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-4-22-14-7-5-13(6-8-14)16(20)12(3)23-17(21)15-10-18-11(2)9-19-15/h5-10,12H,4H2,1-3H3.
What are the key properties of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 24687756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).