Home > Compound List > Compound details
MFCD09702237 molecular structure
click picture or here to close

2-amino-5-(1H-imidazol-4-ylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide

ChemBase ID: 280225
Molecular Formular: C9H11N5O2
Molecular Mass: 221.21594
Monoisotopic Mass: 221.09127462
SMILES and InChIs

SMILES:
C1(=C(NC(C1=O)Cc1nc[nH]c1)N)C(=O)N
Canonical SMILES:
NC1=C(C(=O)N)C(=O)C(N1)Cc1c[nH]cn1
InChI:
InChI=1S/C9H11N5O2/c10-8-6(9(11)16)7(15)5(14-8)1-4-2-12-3-13-4/h2-3,5,14H,1,10H2,(H2,11,16)(H,12,13)
InChIKey:
RPKOHRPUHSXWOE-UHFFFAOYSA-N

Cite this record

CBID:280225 http://www.chembase.cn/molecule-280225.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-(1H-imidazol-4-ylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide
IUPAC Traditional name
2-amino-5-(1H-imidazol-4-ylmethyl)-4-oxo-1,5-dihydropyrrole-3-carboxamide
Synonyms
2-amino-5-(1H-imidazol-4-ylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide
MDL Number
MFCD09702237
PubChem SID
180665756
PubChem CID
16228876

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87315 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6181101  H Acceptors
H Donor LogD (pH = 5.5) -4.0886655 
LogD (pH = 7.4) -4.787943  Log P -3.2137017 
Molar Refractivity 65.0156 cm3 Polarizability 20.87836 Å3
Polar Surface Area 126.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.983 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle