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1245820-90-9 molecular structure
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1,3-dimethyl-1H-pyrazole-5-sulfonyl chloride

ChemBase ID: 309939
Molecular Formular: C5H7ClN2O2S
Molecular Mass: 194.63928
Monoisotopic Mass: 193.99167615
SMILES and InChIs

SMILES:
c1(S(=O)(=O)Cl)n(nc(c1)C)C
Canonical SMILES:
Cc1cc(n(n1)C)S(=O)(=O)Cl
InChI:
InChI=1S/C5H7ClN2O2S/c1-4-3-5(8(2)7-4)11(6,9)10/h3H,1-2H3
InChIKey:
FYLQOSUXOCPQGB-UHFFFAOYSA-N

Cite this record

CBID:309939 http://www.chembase.cn/molecule-309939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-1H-pyrazole-5-sulfonyl chloride
IUPAC Traditional name
2,5-dimethylpyrazole-3-sulfonyl chloride
Synonyms
1,3-dimethyl-1H-pyrazole-5-sulfonyl chloride
CAS Number
1245820-90-9
MDL Number
MFCD15976435

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4045500 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.56805885  LogD (pH = 7.4) 0.56806993 
Log P 0.56807005  Molar Refractivity 53.0004 cm3
Polarizability 16.87709 Å3 Polar Surface Area 51.96 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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