ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate

C15H12FN3O3 — CID 143480079

IUPACethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C#N)c1-c1ccc(NC=O)c(F)c1
InChIInChI=1S/C15H12FN3O3/c1-2-22-15(21)10-7-18-13(6-17)14(10)9-3-4-12(19-8-20)11(16)5-9/h3-5,7-8,18H,2H2,1H3,(H,19,20)
InChIKeyRSCAGOCLDIXAIE-UHFFFAOYSA-N
MW301.28 g/mol
LogP2.44
Rot. Bonds5

About ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate

ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 143480079) has the molecular formula C15H12FN3O3 and a molecular weight of 301.28 g/mol. Its IUPAC name is ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate
PubChem CID143480079
Molecular FormulaC15H12FN3O3
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Nameethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C#N)c1-c1ccc(NC=O)c(F)c1
InChIInChI=1S/C15H12FN3O3/c1-2-22-15(21)10-7-18-13(6-17)14(10)9-3-4-12(19-8-20)11(16)5-9/h3-5,7-8,18H,2H2,1H3,(H,19,20)
InChIKeyRSCAGOCLDIXAIE-UHFFFAOYSA-N
XLogP2.44
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate
CID 66787360
ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986795
ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 2727486
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 3-amino-2-[[4-(2-cyano-4-ethyl-1H-pyrrol-3-yl)phenyl]methylamino]benzoate
CID 67884329
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23850851
ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 71087899
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate (CID 143480079) is ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(C#N)c1-c1ccc(NC=O)c(F)c1.
What is the InChIKey of ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is RSCAGOCLDIXAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3/c1-2-22-15(21)10-7-18-13(6-17)14(10)9-3-4-12(19-8-20)11(16)5-9/h3-5,7-8,18H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 301.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 143480079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).