Home > Compound List > Compound details
138786-86-4 molecular structure
click picture or here to close

methyl 4-nitro-1H-pyrazole-3-carboxylate

ChemBase ID: 36949
Molecular Formular: C5H5N3O4
Molecular Mass: 171.1109
Monoisotopic Mass: 171.02800566
SMILES and InChIs

SMILES:
[nH]1cc(c(n1)C(=O)OC)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1c[nH]nc1C(=O)OC
InChI:
InChI=1S/C5H5N3O4/c1-12-5(9)4-3(8(10)11)2-6-7-4/h2H,1H3,(H,6,7)
InChIKey:
ARAFBUCGMOKZMI-UHFFFAOYSA-N

Cite this record

CBID:36949 http://www.chembase.cn/molecule-36949.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-nitro-1H-pyrazole-3-carboxylate
IUPAC Traditional name
methyl 4-nitro-1H-pyrazole-3-carboxylate
Synonyms
Methyl 4-nitro-1H-pyrazole-3-carboxylate
CAS Number
138786-86-4
MDL Number
MFCD00505604
PubChem SID
161000256
PubChem CID
1276704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1276704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.304152  H Acceptors
H Donor LogD (pH = 5.5) 0.4066736 
LogD (pH = 7.4) 0.40139955  Log P 0.4067413 
Molar Refractivity 37.7192 cm3 Polarizability 13.74772 Å3
Polar Surface Area 98.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% 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