1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid

C21H18N2O5 — CID 87679347

IUPAC1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O5/c1-2-17-19(21(25)26)18(13-24)22(12-14-6-4-3-5-7-14)20(17)15-8-10-16(11-9-15)23(27)28/h3-11,13H,2,12H2,1H3,(H,25,26)
InChIKeyCFOAOPSCQCTJMD-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.18
Rot. Bonds7

About 1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid

1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid (PubChem CID 87679347) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid
PubChem CID87679347
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O5/c1-2-17-19(21(25)26)18(13-24)22(12-14-6-4-3-5-7-14)20(17)15-8-10-16(11-9-15)23(27)28/h3-11,13H,2,12H2,1H3,(H,25,26)
InChIKeyCFOAOPSCQCTJMD-UHFFFAOYSA-N
XLogP4.18
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid
CID 87678116
1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid
CID 87677152
ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931475
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid
CID 68665396
acetic acid;benzene;nitrobenzene;propane
CID 91358448
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
formyl chloride;nitrobenzene;hydrate
CID 158709717
9-benzyl-3,6-dinitrocarbazole
CID 5059102
2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde
CID 11427713
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid (CID 87679347) is 1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid is CCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid?
The InChIKey is CFOAOPSCQCTJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-2-17-19(21(25)26)18(13-24)22(12-14-6-4-3-5-7-14)20(17)15-8-10-16(11-9-15)23(27)28/h3-11,13H,2,12H2,1H3,(H,25,26).
What are the key properties of 1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid?
1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 87679347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).