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30707-68-7 molecular structure
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3-[(2-chloro-5-nitrophenyl)amino]-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-5-one

ChemBase ID: 288413
Molecular Formular: C15H8Cl4N4O3
Molecular Mass: 434.06102
Monoisotopic Mass: 431.93505086
SMILES and InChIs

SMILES:
O=C1CC(=NN1c1c(Cl)cc(Cl)cc1Cl)Nc1cc([N+](=O)[O-])ccc1Cl
Canonical SMILES:
Clc1cc(Cl)c(c(c1)Cl)N1N=C(CC1=O)Nc1cc(ccc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21)
InChIKey:
KONNKNHQEUEYPZ-UHFFFAOYSA-N

Cite this record

CBID:288413 http://www.chembase.cn/molecule-288413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-chloro-5-nitrophenyl)amino]-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-5-one
IUPAC Traditional name
5-[(2-chloro-5-nitrophenyl)amino]-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
Synonyms
3-((2-Chloro-5-nitrophenyl)amino)-1-(2,4,6-trichlorophenyl)-1H-pyrazol-5(4H)-one
CAS Number
30707-68-7
MDL Number
MFCD00186046
PubChem SID
180673944
PubChem CID
121745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 121745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.56114  H Acceptors
H Donor LogD (pH = 5.5) 4.98754 
LogD (pH = 7.4) 4.98754  Log P 4.98754 
Molar Refractivity 99.7584 cm3 Polarizability 37.486004 Å3
Polar Surface Area 87.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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