diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate

C16H19N3O6 — CID 136658370

IUPACdiethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2OCC)c1C(=O)OCC
InChIInChI=1S/C16H19N3O6/c1-4-23-14-9(13(20)18-19-14)7-11-12(16(22)25-6-3)10(8-17-11)15(21)24-5-2/h7-8,17H,4-6H2,1-3H3,(H,18,20)
InChIKeyYZUHICHEOOSGJF-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.23
Rot. Bonds6

About diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate

diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate (PubChem CID 136658370) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
PubChem CID136658370
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Namediethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2OCC)c1C(=O)OCC
InChIInChI=1S/C16H19N3O6/c1-4-23-14-9(13(20)18-19-14)7-11-12(16(22)25-6-3)10(8-17-11)15(21)24-5-2/h7-8,17H,4-6H2,1-3H3,(H,18,20)
InChIKeyYZUHICHEOOSGJF-UHFFFAOYSA-N
XLogP1.23
TPSA119.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
CID 135724116
diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
CID 152766314
diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate
CID 152762873
diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate
CID 121015698
2-(dimethylamino)ethyl 2-[(Z)-(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]indole-1-carboxylate
CID 139942545
ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 136759288
ethyl 8-oxo-5H-pyrido[2,3-b]pyrazine-7-carboxylate
CID 16740433
ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 135724206
ethyl 5-[(E)-[3-(3-aminophenyl)-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724129
2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724087
diethyl 2-ethoxyfuran-3,4-dicarboxylate
CID 12708714
ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 19374333

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate (CID 136658370) is diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate is CCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2OCC)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
The InChIKey is YZUHICHEOOSGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-4-23-14-9(13(20)18-19-14)7-11-12(16(22)25-6-3)10(8-17-11)15(21)24-5-2/h7-8,17H,4-6H2,1-3H3,(H,18,20).
What are the key properties of diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate?
diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate has a molecular weight of 349.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 136658370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).