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MFCD09802028 molecular structure
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2-chloro-N-[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]acetamide

ChemBase ID: 252408
Molecular Formular: C12H11ClFN3O
Molecular Mass: 267.6866432
Monoisotopic Mass: 267.05746789
SMILES and InChIs

SMILES:
c1(n(nc(c1)C)c1ccc(cc1)F)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1cc(nn1c1ccc(cc1)F)C
InChI:
InChI=1S/C12H11ClFN3O/c1-8-6-11(15-12(18)7-13)17(16-8)10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,15,18)
InChIKey:
VIVUXESWFAWVSJ-UHFFFAOYSA-N

Cite this record

CBID:252408 http://www.chembase.cn/molecule-252408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]acetamide
IUPAC Traditional name
2-chloro-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
Synonyms
2-chloro-N-[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]acetamide
MDL Number
MFCD09802028
PubChem SID
164308318
PubChem CID
25323371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-24673 external link Add to cart Please log in.
Data Source Data ID
PubChem 25323371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.857866  H Acceptors
H Donor LogD (pH = 5.5) 2.1972136 
LogD (pH = 7.4) 2.1974769  Log P 2.1974816 
Molar Refractivity 68.0971 cm3 Polarizability 25.590858 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
128 - 130°C expand Show data source
Hydrophobicity(logP)
2.845 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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