ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C11H13N3O3 — CID 135742072

IUPACethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2nc[nH]c(=O)c2c1CC
InChIInChI=1S/C11H13N3O3/c1-3-7-8(11(16)17-4-2)5-14-9(7)10(15)12-6-13-14/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyZCJUMISNPKORHP-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.76
Rot. Bonds3

About ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 135742072) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID135742072
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Nameethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2nc[nH]c(=O)c2c1CC
InChIInChI=1S/C11H13N3O3/c1-3-7-8(11(16)17-4-2)5-14-9(7)10(15)12-6-13-14/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyZCJUMISNPKORHP-UHFFFAOYSA-N
XLogP0.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-Dimethylbutan-2-yl 8-methyl-1-oxo-2-propyl-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408471
3,3-Dimethylbutan-2-yl 2-(3-acetamidopropyl)-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408564
3,3-Dimethylbutan-2-yl 2-[3-(ethylcarbamoylamino)propyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408568
3,3-Dimethylbutan-2-yl 2-(2-fluoroethyl)-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408578
3,3-Dimethylbutan-2-yl 8-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408605
[(2S)-3,3-dimethylbutan-2-yl] 5-(2-methoxyethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 44430063
Ethyl 4-hydroxy-5-isopropylpyrrolo[1,2-F][1,2,4]triazine-6-carboxylate
CID 135410235
Methyl 5-methyl-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 135510278
US10202378, Example 53
CID 122452533
3,3-dimethylbutan-2-yl 8-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408467
3,3-Dimethylbutan-2-yl 2-(3-aminopropyl)-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408606
ethyl 1-oxo-1H,2H-pyrrolo(1,2-a)pyrazine-7-carboxylate
CID 165753287

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 135742072) is ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2nc[nH]c(=O)c2c1CC.
What is the InChIKey of ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is ZCJUMISNPKORHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-3-7-8(11(16)17-4-2)5-14-9(7)10(15)12-6-13-14/h5-6H,3-4H2,1-2H3,(H,12,13,15).
What are the key properties of ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 135742072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).