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162254274 molecular structure
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2-(3-nitro-1H-pyrazol-1-yl)(2H4)ethan-1-amine hydrochloride

ChemBase ID: 160139
Molecular Formular: C5H9ClN4O2
Molecular Mass: 192.60356
Monoisotopic Mass: 192.04140323
SMILES and InChIs

SMILES:
Cl.NCCn1nc(cc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccn(n1)CCN.Cl
InChI:
InChI=1S/C5H8N4O2.ClH/c6-2-4-8-3-1-5(7-8)9(10)11;/h1,3H,2,4,6H2;1H
InChIKey:
JCQJYMDOUIIXPF-UHFFFAOYSA-N

Cite this record

CBID:160139 http://www.chembase.cn/molecule-160139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-nitro-1H-pyrazol-1-yl)(2H4)ethan-1-amine hydrochloride
IUPAC Traditional name
2-(3-nitropyrazol-1-yl)(2H4)ethanamine hydrochloride
Synonyms
3-Nitro-1H-pyrazole-1-ethanamine-d4 Hydrochloride
1-(2-Aminoethyl)-3-nitro-1H-pyrazole-d4 Hydrochloride
PubChem SID
162254274
PubChem CID
71313247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A609462 external link Add to cart
PubChem 71313247 external link
Data Source Data ID Price
TRC
A609462 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8615708  LogD (pH = 7.4) -2.0353103 
Log P 0.13856378  Molar Refractivity 50.5494 cm3
Polarizability 14.330476 Å3 Polar Surface Area 89.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A609462 external link
Labelled 1-(2-Aminoethyl)-3-nitro-1H-pyrazole (A609460). Used in the preparation of pyrazole derivatives as glucokinase activators for the treatment of metabolic diseases and disorders.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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