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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

Structural Alerts

There are no structural alerts for CHEMBL16225

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

Compound Cross References

ChemSpider ChemSpider:KAESVJOAVNADME-UHFFFAOYSA-N
Wikipedia Pyrrole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16225



ACToR 30604-81-0
ChEBI 19203
eMolecules 480603
EPA CompTox Dashboard DTXSID5021910
FDA SRS 86S1ZD6L2C
Human Metabolome Database HMDB35924
IBM Patent System EEFFE0E93404F445E29F7A5878524C93 25A17FEEB9A5DE5FD4593B979AB585C6 B35642B683759D3A8CD06240A3308C8A
Mcule MCULE-7417495535
MolPort MolPort-001-766-665
Nikkaji J371I
NMRShiftDB 10006102
PubChem 8027
PubChem: Thomson Pharma 14769219
SureChEMBL SCHEMBL292
ZINC ZINC01691362

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