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15957-48-9 molecular structure
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N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]prop-2-enamide

ChemBase ID: 798649
Molecular Formular: C12H8Cl3N3O2
Molecular Mass: 332.56982
Monoisotopic Mass: 330.96820955
SMILES and InChIs

SMILES:
C(=O)(C=C)NC1=NN(C(=O)C1)c1c(cc(cc1Cl)Cl)Cl
Canonical SMILES:
C=CC(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl
InChI:
InChI=1S/C12H8Cl3N3O2/c1-2-10(19)16-9-5-11(20)18(17-9)12-7(14)3-6(13)4-8(12)15/h2-4H,1,5H2,(H,16,17,19)
InChIKey:
UVNWHWBXZBRRON-UHFFFAOYSA-N

Cite this record

CBID:798649 http://www.chembase.cn/molecule-798649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]prop-2-enamide
IUPAC Traditional name
N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]prop-2-enamide
Synonyms
n-(4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1h-pyrazol-3-yl)-2-propenamide
CAS Number
15957-48-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11851 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11851 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.43747  H Acceptors
H Donor LogD (pH = 5.5) 2.9471679 
LogD (pH = 7.4) 2.9471643  Log P 2.9471679 
Molar Refractivity 76.3916 cm3 Polarizability 29.390873 Å3
Polar Surface Area 61.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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