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5334-39-4 molecular structure
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5-methyl-4-nitro-1H-pyrazole

ChemBase ID: 92368
Molecular Formular: C4H5N3O2
Molecular Mass: 127.1014
Monoisotopic Mass: 127.03817642
SMILES and InChIs

SMILES:
n1c(c(c[nH]1)[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1c[nH]nc1C
InChI:
InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)
InChIKey:
WTZYTQJELOHMMJ-UHFFFAOYSA-N

Cite this record

CBID:92368 http://www.chembase.cn/molecule-92368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-4-nitro-1H-pyrazole
3-methyl-4-nitro-1H-pyrazole
IUPAC Traditional name
3-ME-4-NO2 pyrazole
3-methyl-4-nitro-1H-pyrazole
Synonyms
5-methyl-4-nitro-1H-pyrazole
5-Methyl-4-nitro-1H-pyrazole
3-Methyl-4-nitro-1H-pyrazole
3-Methyl-4-nitro-1H-pyrazole
3-甲基-4-硝基吡唑
CAS Number
5334-39-4
MDL Number
MFCD00037864
PubChem SID
162079066
PubChem CID
79255

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.881266  H Acceptors
H Donor LogD (pH = 5.5) 0.41697043 
LogD (pH = 7.4) 0.41683543  Log P 0.41697532 
Molar Refractivity 31.2156 cm3 Polarizability 10.916942 Å3
Polar Surface Area 71.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
131-134°C expand Show data source
131-134°C expand Show data source
Boiling Point
325°C expand Show data source
325°C expand Show data source
Hydrophobicity(logP)
0.653 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
UQ7435000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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