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479-92-5 molecular structure
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1,5-dimethyl-2-phenyl-4-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one

ChemBase ID: 130324
Molecular Formular: C14H18N2O
Molecular Mass: 230.30552
Monoisotopic Mass: 230.14191321
SMILES and InChIs

SMILES:
O=c1c(c(n(n1c1ccccc1)C)C)C(C)C
Canonical SMILES:
CC(c1c(C)n(n(c1=O)c1ccccc1)C)C
InChI:
InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
InChIKey:
PXWLVJLKJGVOKE-UHFFFAOYSA-N

Cite this record

CBID:130324 http://www.chembase.cn/molecule-130324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl-2-phenyl-4-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one
IUPAC Traditional name
demex
Synonyms
Propyphenazone
1,2-Dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-3H-pyrazol-3-one
1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one
4-Isopropyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
4-Isopropylantipyrine
4-Isopropylphenazone
Arantil P
Budirol
Causyth
Cibalgina
Eufibron
Isopropchin
Isopropylantipyrin
Isopropylantipyrine
Isopropylphenazone
Isopropyrine
Larodon
Propyfenazone
CAS Number
479-92-5
PubChem SID
162224603
PubChem CID
3778
CHEBI ID
135538
ATC CODE
N02BB04
CHEMBL
28318
Chemspider ID
3646
Unique Ingredient Identifier
OED8FV75PY
Wikipedia Title
Propyphenazone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
TRC
P838380 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3461022  LogD (pH = 7.4) 2.34611 
Log P 2.34611  Molar Refractivity 69.9235 cm3
Polarizability 26.42306 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
88-90°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Admin Routes
Oral expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - P838380 external link
Analgesic; antipyretic; anti-inflammatory.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ertl, P., et al.: J. Med. Chem., 43, 3714 (2000)
  • • Sun, C., et al.: J. Pharm. Sci., 93, 646 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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