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MFCD02090836 molecular structure
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1-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid

ChemBase ID: 35486
Molecular Formular: C6H7N3O4
Molecular Mass: 185.13748
Monoisotopic Mass: 185.04365572
SMILES and InChIs

SMILES:
c1(c(nn(c1)CC)C(=O)O)[N+](=O)[O-]
Canonical SMILES:
CCn1nc(c(c1)[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C6H7N3O4/c1-2-8-3-4(9(12)13)5(7-8)6(10)11/h3H,2H2,1H3,(H,10,11)
InChIKey:
SPZXMOFHJNSAAS-UHFFFAOYSA-N

Cite this record

CBID:35486 http://www.chembase.cn/molecule-35486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
1-ethyl-4-nitropyrazole-3-carboxylic acid
Synonyms
1-Ethyl-4-nitro-1H-pyrazole-3-carboxylic acid
MDL Number
MFCD02090836
PubChem SID
160998793
PubChem CID
1231798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1231798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.430197  H Acceptors
H Donor LogD (pH = 5.5) -1.3173505 
LogD (pH = 7.4) -2.6537545  Log P 0.7413313 
Molar Refractivity 53.9189 cm3 Polarizability 15.24588 Å3
Polar Surface Area 100.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.239 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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