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162103593 molecular structure
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5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-1H-pyrazole

ChemBase ID: 71216
Molecular Formular: C12H11Cl2N3O3
Molecular Mass: 316.14004
Monoisotopic Mass: 315.01774659
SMILES and InChIs

SMILES:
n1(ncc(c1C(Cl)Cl)[N+](=O)[O-])Cc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)Cn1ncc(c1C(Cl)Cl)[N+](=O)[O-]
InChI:
InChI=1S/C12H11Cl2N3O3/c1-20-9-4-2-8(3-5-9)7-16-11(12(13)14)10(6-15-16)17(18)19/h2-6,12H,7H2,1H3
InChIKey:
ZSSCAUFSZONPPT-UHFFFAOYSA-N

Cite this record

CBID:71216 http://www.chembase.cn/molecule-71216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-1H-pyrazole
IUPAC Traditional name
5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole
Synonyms
5-(Dichloromethyl)-1-(4-methoxybenzyl)-4-nitro-1H-pyrazole
PubChem SID
162103593
PubChem CID
71299882

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076810 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0838346  LogD (pH = 7.4) 3.0838354 
Log P 3.0838354  Molar Refractivity 88.1604 cm3
Polarizability 28.551321 Å3 Polar Surface Area 72.87 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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