[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate

C15H14N2O3 — CID 42900672

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cnccn2)cc1
InChIInChI=1S/C15H14N2O3/c1-10-3-5-12(6-4-10)14(18)11(2)20-15(19)13-9-16-7-8-17-13/h3-9,11H,1-2H3
InChIKeyCMIHIAUFEDLMJU-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.21
Rot. Bonds4

About [1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate (PubChem CID 42900672) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
PubChem CID42900672
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cnccn2)cc1
InChIInChI=1S/C15H14N2O3/c1-10-3-5-12(6-4-10)14(18)11(2)20-15(19)13-9-16-7-8-17-13/h3-9,11H,1-2H3
InChIKeyCMIHIAUFEDLMJU-UHFFFAOYSA-N
XLogP2.21
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7985728
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702469
propan-2-yl pyrazine-2-carboxylate
CID 3022328
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 24686842
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate
CID 7985748
(1-oxo-1-phenylpropan-2-yl) 5-methylpyrazine-2-carboxylate
CID 16578129
[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 24980297
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 802454
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7760637
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate (CID 42900672) is [1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cnccn2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The InChIKey is CMIHIAUFEDLMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-10-3-5-12(6-4-10)14(18)11(2)20-15(19)13-9-16-7-8-17-13/h3-9,11H,1-2H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate is sourced from PubChem (CID 42900672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).