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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL16225
CHEMBL16225
Compound Name PYRROLE
ChEMBL Synonyms 1H-Pyrrole
Max Phase 0
Trade Names
Molecular Formula C4H5N

Additional synonyms for CHEMBL16225 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1cc[nH]c1
Standard InChI InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
Standard InChI Key KAESVJOAVNADME-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL16225

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
67.1 67.0422 0.92 0 15.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .85 .85 1 5 0.46

Structural Alerts

There are no structural alerts for CHEMBL16225

Compound Cross References

ChemSpider ChemSpider:KAESVJOAVNADME-UHFFFAOYSA-N
Wikipedia Pyrrole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16225



ACToR 30604-81-0
Brenda 135243 9254
ChEBI 19203
eMolecules 480603
EPA CompTox Dashboard DTXSID5021910
FDA SRS 86S1ZD6L2C
Human Metabolome Database HMDB0035924
IBM Patent System EEFFE0E93404F445E29F7A5878524C93 25A17FEEB9A5DE5FD4593B979AB585C6 B35642B683759D3A8CD06240A3308C8A
Mcule MCULE-7417495535
MolPort MolPort-001-766-665
Nikkaji J371I
NMRShiftDB 10006102
PubChem 8027
PubChem: Thomson Pharma 14769219
Rhea 19203
SureChEMBL SCHEMBL292
ZINC ZINC000001691362

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/KAESVJOAVNADME-UHFFFAOYSA-N spacer
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