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728896-69-3 molecular structure
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3-ethyl 1-methyl 5-amino-1H-pyrazole-1,3-dicarboxylate

ChemBase ID: 810600
Molecular Formular: C8H11N3O4
Molecular Mass: 213.19064
Monoisotopic Mass: 213.07495585
SMILES and InChIs

SMILES:
n1(nc(cc1N)C(=O)OCC)C(=O)OC
Canonical SMILES:
CCOC(=O)c1nn(c(c1)N)C(=O)OC
InChI:
InChI=1S/C8H11N3O4/c1-3-15-7(12)5-4-6(9)11(10-5)8(13)14-2/h4H,3,9H2,1-2H3
InChIKey:
OADQXZZMDYBNNH-UHFFFAOYSA-N

Cite this record

CBID:810600 http://www.chembase.cn/molecule-810600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl 1-methyl 5-amino-1H-pyrazole-1,3-dicarboxylate
IUPAC Traditional name
3-ethyl 1-methyl 5-aminopyrazole-1,3-dicarboxylate
Synonyms
5-AMINO-1H-PYRAZOLE-1,3-DICARBOXYLIC ACID ETHYL METHYL ESTER
CAS Number
728896-69-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29310 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29310 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6730304  LogD (pH = 7.4) 0.6730304 
Log P 0.6730304  Molar Refractivity 50.9949 cm3
Polarizability 19.16363 Å3 Polar Surface Area 96.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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