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63425-54-7 molecular structure
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3-chloro-1-methyl-1H-pyrazole

ChemBase ID: 101842
Molecular Formular: C4H5ClN2
Molecular Mass: 116.5489
Monoisotopic Mass: 116.01412585
SMILES and InChIs

SMILES:
n1c(ccn1C)Cl
Canonical SMILES:
Cn1ccc(n1)Cl
InChI:
InChI=1S/C4H5ClN2/c1-7-3-2-4(5)6-7/h2-3H,1H3
InChIKey:
GWZMWAZUCSGVLQ-UHFFFAOYSA-N

Cite this record

CBID:101842 http://www.chembase.cn/molecule-101842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1-methyl-1H-pyrazole
IUPAC Traditional name
3-chloro-1-methylpyrazole
Synonyms
3-chloro-1-methyl-1H-pyrazole
CAS Number
63425-54-7
MDL Number
MFCD09879994
PubChem SID
162088550
PubChem CID
13630086

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 13630086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2253227  LogD (pH = 7.4) 1.2253276 
Log P 1.2253277  Molar Refractivity 40.8275 cm3
Polarizability 10.884439 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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