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1002651-00-4 molecular structure
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1-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propan-2-one

ChemBase ID: 311273
Molecular Formular: C8H11N3O3
Molecular Mass: 197.19124
Monoisotopic Mass: 197.08004123
SMILES and InChIs

SMILES:
c1(c(n(nc1C)CC(=O)C)C)[N+](=O)[O-]
Canonical SMILES:
CC(=O)Cn1nc(c(c1C)[N+](=O)[O-])C
InChI:
InChI=1S/C8H11N3O3/c1-5(12)4-10-7(3)8(11(13)14)6(2)9-10/h4H2,1-3H3
InChIKey:
VJZWEQIULJNRTP-UHFFFAOYSA-N

Cite this record

CBID:311273 http://www.chembase.cn/molecule-311273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propan-2-one
IUPAC Traditional name
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-one
Synonyms
1-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetone
CAS Number
1002651-00-4
MDL Number
MFCD03885073

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) 0.47960204  LogD (pH = 7.4) 0.47963002 
Log P 0.47963038  Molar Refractivity 60.6588 cm3
Polarizability 18.255844 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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