ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate

C16H22N4O6 — CID 39354218

IUPACethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NNC2=C(C(=O)OCC)CN(C)C2=O)C(=O)N(C)C1
InChIInChI=1S/C16H22N4O6/c1-5-25-15(23)9-7-19(3)13(21)11(9)17-18-12-10(16(24)26-6-2)8-20(4)14(12)22/h17-18H,5-8H2,1-4H3
InChIKeyNGRJLQYYJUQSCJ-UHFFFAOYSA-N
MW366.37 g/mol
LogP-1.34
Rot. Bonds7

About ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate

ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 39354218) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID39354218
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Nameethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NNC2=C(C(=O)OCC)CN(C)C2=O)C(=O)N(C)C1
InChIInChI=1S/C16H22N4O6/c1-5-25-15(23)9-7-19(3)13(21)11(9)17-18-12-10(16(24)26-6-2)8-20(4)14(12)22/h17-18H,5-8H2,1-4H3
InChIKeyNGRJLQYYJUQSCJ-UHFFFAOYSA-N
XLogP-1.34
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate (CID 39354218) is ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(NNC2=C(C(=O)OCC)CN(C)C2=O)C(=O)N(C)C1.
What is the InChIKey of ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is NGRJLQYYJUQSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-5-25-15(23)9-7-19(3)13(21)11(9)17-18-12-10(16(24)26-6-2)8-20(4)14(12)22/h17-18H,5-8H2,1-4H3.
What are the key properties of ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 366.37 g/mol, XLogP of -1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 39354218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).