4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid

C13H12N2O3 — CID 90704205

IUPAC4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
SMILESCCc1c(-c2ccncc2)[nH]c(C=O)c1C(=O)O
InChIInChI=1S/C13H12N2O3/c1-2-9-11(13(17)18)10(7-16)15-12(9)8-3-5-14-6-4-8/h3-7,15H,2H2,1H3,(H,17,18)
InChIKeyDSLVHRHDUVPROI-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.15
Rot. Bonds4

About 4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid

4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 90704205) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
PubChem CID90704205
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
SMILESCCc1c(-c2ccncc2)[nH]c(C=O)c1C(=O)O
InChIInChI=1S/C13H12N2O3/c1-2-9-11(13(17)18)10(7-16)15-12(9)8-3-5-14-6-4-8/h3-7,15H,2H2,1H3,(H,17,18)
InChIKeyDSLVHRHDUVPROI-UHFFFAOYSA-N
XLogP2.15
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid (CID 90704205) is 4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid is CCc1c(-c2ccncc2)[nH]c(C=O)c1C(=O)O.
What is the InChIKey of 4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is DSLVHRHDUVPROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-9-11(13(17)18)10(7-16)15-12(9)8-3-5-14-6-4-8/h3-7,15H,2H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 90704205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).