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247583-71-7 molecular structure
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1-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid

ChemBase ID: 173908
Molecular Formular: C8H11N3O4
Molecular Mass: 213.19064
Monoisotopic Mass: 213.07495585
SMILES and InChIs

SMILES:
c1(c(C(=O)O)nn(c1CCC)C)[N+](=O)[O-]
Canonical SMILES:
CCCc1n(C)nc(c1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C8H11N3O4/c1-3-4-5-7(11(14)15)6(8(12)13)9-10(5)2/h3-4H2,1-2H3,(H,12,13)
InChIKey:
QBLDBZSMOABVNB-UHFFFAOYSA-N

Cite this record

CBID:173908 http://www.chembase.cn/molecule-173908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid
Synonyms
1-Methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylic Acid
CAS Number
247583-71-7
PubChem SID
164229818
PubChem CID
11020225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M320325 external link Add to cart
PubChem 11020225 external link
Data Source Data ID Price
TRC
M320325 external link Add to cart Please log in.
Data Source Data ID
PubChem 11020225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4336147  H Acceptors
H Donor LogD (pH = 5.5) -0.50426286 
LogD (pH = 7.4) -1.8430067  Log P 1.5511757 
Molar Refractivity 63.445 cm3 Polarizability 18.777313 Å3
Polar Surface Area 100.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Mehtnaol expand Show data source
Apperance
Off-white Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M320325 external link
Intermediate in the preparation of Iso Viagra and pyrazolopyrimidinone cGMP PDE5 inhibitors for the treatment of sexual dysfunction.

REFERENCES

REFERENCES

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  • • El-Abadelah, M. et al.; J. Heterocyclic Chem. 39, 1055 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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