Home > Compound List > Compound details
163213-38-5 molecular structure
click picture or here to close

methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

ChemBase ID: 65461
Molecular Formular: C9H11N3O3
Molecular Mass: 209.20194
Monoisotopic Mass: 209.08004123
SMILES and InChIs

SMILES:
c12cc(nn1CCCNC2=O)C(=O)OC
Canonical SMILES:
COC(=O)c1nn2c(c1)C(=O)NCCC2
InChI:
InChI=1S/C9H11N3O3/c1-15-9(14)6-5-7-8(13)10-3-2-4-12(7)11-6/h5H,2-4H2,1H3,(H,10,13)
InChIKey:
VWXQPZYUOQXYLQ-UHFFFAOYSA-N

Cite this record

CBID:65461 http://www.chembase.cn/molecule-65461.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
IUPAC Traditional name
methyl 4-oxo-5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
Synonyms
Methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo-[1,5-a][1,4]diazepine-2-carboxylate
methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CAS Number
163213-38-5
MDL Number
MFCD02570753
PubChem SID
162031200
PubChem CID
2767855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2767855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.884991  H Acceptors
H Donor LogD (pH = 5.5) -0.5268146 
LogD (pH = 7.4) -0.5268147  Log P -0.5268146 
Molar Refractivity 63.3637 cm3 Polarizability 19.340658 Å3
Polar Surface Area 73.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 - 222 °C expand Show data source
220-222°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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