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110525-57-0 molecular structure
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1-[(4-nitrophenyl)methyl]-1H-pyrazole

ChemBase ID: 66480
Molecular Formular: C10H9N3O2
Molecular Mass: 203.19736
Monoisotopic Mass: 203.06947654
SMILES and InChIs

SMILES:
n1(nccc1)Cc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)Cn1cccn1
InChI:
InChI=1S/C10H9N3O2/c14-13(15)10-4-2-9(3-5-10)8-12-7-1-6-11-12/h1-7H,8H2
InChIKey:
ZFWQFBNNHCBSFT-UHFFFAOYSA-N

Cite this record

CBID:66480 http://www.chembase.cn/molecule-66480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-nitrophenyl)methyl]-1H-pyrazole
IUPAC Traditional name
1-[(4-nitrophenyl)methyl]pyrazole
Synonyms
1-(4-Nitrobenzyl)-1H-pyrazole
CAS Number
110525-57-0
MDL Number
MFCD05995592
PubChem SID
162032218
PubChem CID
973663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 973663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.06544  LogD (pH = 7.4) 2.0655615 
Log P 2.0655632  Molar Refractivity 65.8945 cm3
Polarizability 20.37009 Å3 Polar Surface Area 60.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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