[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C16H17N3O4 — CID 2630134

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnc(C)cn2)c1C
InChIInChI=1S/C16H17N3O4/c1-8-5-18-12(6-17-8)16(22)23-7-13(21)15-9(2)14(11(4)20)10(3)19-15/h5-6,19H,7H2,1-4H3
InChIKeyCLGWAAMDHMGYJO-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.97
Rot. Bonds5

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2630134) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2630134
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnc(C)cn2)c1C
InChIInChI=1S/C16H17N3O4/c1-8-5-18-12(6-17-8)16(22)23-7-13(21)15-9(2)14(11(4)20)10(3)19-15/h5-6,19H,7H2,1-4H3
InChIKeyCLGWAAMDHMGYJO-UHFFFAOYSA-N
XLogP1.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734560
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-(cyclopropylamino)pyridine-3-carboxylate
CID 55987086
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 4636973
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837950
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926860
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 5040133
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 3634245
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenoxy)ethanone
CID 9415675
(3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate
CID 35809575

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2630134) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnc(C)cn2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is CLGWAAMDHMGYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-8-5-18-12(6-17-8)16(22)23-7-13(21)15-9(2)14(11(4)20)10(3)19-15/h5-6,19H,7H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2630134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).