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MFCD06800424 molecular structure
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2-chloro-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide hydrochloride

ChemBase ID: 16123
Molecular Formular: C9H15Cl2N3O
Molecular Mass: 252.1409
Monoisotopic Mass: 251.05921748
SMILES and InChIs

SMILES:
c1(c(n(nc1C)CC)C)NC(=O)CCl.Cl
Canonical SMILES:
ClCC(=O)Nc1c(C)nn(c1C)CC.Cl
InChI:
InChI=1S/C9H14ClN3O.ClH/c1-4-13-7(3)9(6(2)12-13)11-8(14)5-10;/h4-5H2,1-3H3,(H,11,14);1H
InChIKey:
MGNBSSDVXWTZEE-UHFFFAOYSA-N

Cite this record

CBID:16123 http://www.chembase.cn/molecule-16123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide hydrochloride
IUPAC Traditional name
2-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide hydrochloride
Synonyms
2-Chloro-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-acetamide hydrochloride
MDL Number
MFCD06800424
PubChem SID
160979430
PubChem CID
45075159

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45075159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.415746  H Acceptors
H Donor LogD (pH = 5.5) 0.863196 
LogD (pH = 7.4) 0.86385083  Log P 0.86389947 
Molar Refractivity 69.0674 cm3 Polarizability 21.030954 Å3
Polar Surface Area 46.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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