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133261-07-1 molecular structure
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ethyl 1-methyl-3-propyl-1H-pyrazole-5-carboxylate

ChemBase ID: 796774
Molecular Formular: C10H16N2O2
Molecular Mass: 196.24624
Monoisotopic Mass: 196.12117776
SMILES and InChIs

SMILES:
n1(nc(cc1C(=O)OCC)CCC)C
Canonical SMILES:
CCOC(=O)c1cc(nn1C)CCC
InChI:
InChI=1S/C10H16N2O2/c1-4-6-8-7-9(12(3)11-8)10(13)14-5-2/h7H,4-6H2,1-3H3
InChIKey:
ZPSRHLWRTVNGSM-UHFFFAOYSA-N

Cite this record

CBID:796774 http://www.chembase.cn/molecule-796774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-methyl-3-propyl-1H-pyrazole-5-carboxylate
IUPAC Traditional name
ethyl 2-methyl-5-propylpyrazole-3-carboxylate
Synonyms
Ethyl 1-Methyl-3-propyl-1H-pyrazole-5-carboxylate
CAS Number
133261-07-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4270 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9578304  LogD (pH = 7.4) 1.9578662 
Log P 1.9578665  Molar Refractivity 65.4322 cm3
Polarizability 20.6304 Å3 Polar Surface Area 44.12 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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