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MFCD00297185 molecular structure
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2-(4-nitro-1H-pyrazol-1-yl)acetamide

ChemBase ID: 71802
Molecular Formular: C5H6N4O3
Molecular Mass: 170.12614
Monoisotopic Mass: 170.04399007
SMILES and InChIs

SMILES:
n1(cc(cn1)[N+](=O)[O-])CC(=O)N
Canonical SMILES:
NC(=O)Cn1ncc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C5H6N4O3/c6-5(10)3-8-2-4(1-7-8)9(11)12/h1-2H,3H2,(H2,6,10)
InChIKey:
MVTANXJTPWHBTC-UHFFFAOYSA-N

Cite this record

CBID:71802 http://www.chembase.cn/molecule-71802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitro-1H-pyrazol-1-yl)acetamide
IUPAC Traditional name
2-(4-nitropyrazol-1-yl)acetamide
Synonyms
2-(4-Nitro-1H-pyrazol-1-yl)acetamide
MDL Number
MFCD00297185
PubChem SID
162037176
PubChem CID
1283519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1283519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.264367  H Acceptors
H Donor LogD (pH = 5.5) -0.98787034 
LogD (pH = 7.4) -0.9878692  Log P -0.98786926 
Molar Refractivity 50.1929 cm3 Polarizability 14.146021 Å3
Polar Surface Area 106.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167 - 169°C expand Show data source
Hydrophobicity(logP)
-0.695 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download 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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