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3463-30-7 molecular structure
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1-(4-nitrophenyl)-1H-pyrazole

ChemBase ID: 66472
Molecular Formular: C9H7N3O2
Molecular Mass: 189.17078
Monoisotopic Mass: 189.05382648
SMILES and InChIs

SMILES:
n1(nccc1)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)n1cccn1
InChI:
InChI=1S/C9H7N3O2/c13-12(14)9-4-2-8(3-5-9)11-7-1-6-10-11/h1-7H
InChIKey:
PNWPAZGIVRZAER-UHFFFAOYSA-N

Cite this record

CBID:66472 http://www.chembase.cn/molecule-66472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrophenyl)-1H-pyrazole
IUPAC Traditional name
PYRAZOLE1pnitrophenyl
Synonyms
1-(4-Nitrophenyl)-1H-pyrazole
CAS Number
3463-30-7
MDL Number
MFCD00187828
PubChem SID
162032210
PubChem CID
605059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 605059 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9989914  LogD (pH = 7.4) 1.9990478 
Log P 1.9990485  Molar Refractivity 50.7402 cm3
Polarizability 19.272585 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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