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131394-08-6 molecular structure
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1-(3-nitro-1H-pyrazol-1-yl)propan-2-one

ChemBase ID: 310735
Molecular Formular: C6H7N3O3
Molecular Mass: 169.13808
Monoisotopic Mass: 169.0487411
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])nn(cc1)CC(=O)C
Canonical SMILES:
CC(=O)Cn1ccc(n1)[N+](=O)[O-]
InChI:
InChI=1S/C6H7N3O3/c1-5(10)4-8-3-2-6(7-8)9(11)12/h2-3H,4H2,1H3
InChIKey:
RIBGYLUDUASCIU-UHFFFAOYSA-N

Cite this record

CBID:310735 http://www.chembase.cn/molecule-310735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-nitro-1H-pyrazol-1-yl)propan-2-one
IUPAC Traditional name
1-(3-nitropyrazol-1-yl)propan-2-one
Synonyms
1-(3-nitro-1H-pyrazol-1-yl)acetone
CAS Number
131394-08-6
MDL Number
MFCD00459729

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.74315643  LogD (pH = 7.4) 0.74315643 
Log P 0.74315643  Molar Refractivity 51.2311 cm3
Polarizability 14.783393 Å3 Polar Surface Area 78.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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