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90153-58-5 molecular structure
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2-chloro-N-(trimethyl-1H-pyrazol-4-yl)acetamide

ChemBase ID: 249768
Molecular Formular: C8H12ClN3O
Molecular Mass: 201.65338
Monoisotopic Mass: 201.0668897
SMILES and InChIs

SMILES:
c1(c(n(nc1C)C)C)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1c(C)nn(c1C)C
InChI:
InChI=1S/C8H12ClN3O/c1-5-8(10-7(13)4-9)6(2)12(3)11-5/h4H2,1-3H3,(H,10,13)
InChIKey:
FTJPNEYQAUHDTG-UHFFFAOYSA-N

Cite this record

CBID:249768 http://www.chembase.cn/molecule-249768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(trimethyl-1H-pyrazol-4-yl)acetamide
IUPAC Traditional name
2-chloro-N-(trimethylpyrazol-4-yl)acetamide
Synonyms
2-chloro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
CAS Number
90153-58-5
MDL Number
MFCD01190996
PubChem SID
164305678
PubChem CID
785309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13821 external link Add to cart Please log in.
Data Source Data ID
PubChem 785309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.417869  H Acceptors
H Donor LogD (pH = 5.5) 0.50634 
LogD (pH = 7.4) 0.50704247  Log P 0.5070915 
Molar Refractivity 64.3188 cm3 Polarizability 19.20642 Å3
Polar Surface Area 46.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
107 - 109°C expand Show data source
Hydrophobicity(logP)
-0.466 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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