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247583-69-3 molecular structure
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ethyl 1-methyl-5-propyl-1H-pyrazole-3-carboxylate

ChemBase ID: 812047
Molecular Formular: C10H16N2O2
Molecular Mass: 196.24624
Monoisotopic Mass: 196.12117776
SMILES and InChIs

SMILES:
n1(nc(cc1CCC)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)c1cc(n(n1)C)CCC
InChI:
InChI=1S/C10H16N2O2/c1-4-6-8-7-9(11-12(8)3)10(13)14-5-2/h7H,4-6H2,1-3H3
InChIKey:
RUCHDNJKZWSJHB-UHFFFAOYSA-N

Cite this record

CBID:812047 http://www.chembase.cn/molecule-812047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-methyl-5-propyl-1H-pyrazole-3-carboxylate
IUPAC Traditional name
ethyl 1-methyl-5-propylpyrazole-3-carboxylate
Synonyms
ETHYL 1-METHYL-5-PROPYL-1H-PYRAZOLE-3-CARBOXYLATE
CAS Number
247583-69-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31757 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31757 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) 2.1138928  LogD (pH = 7.4) 2.1138935 
Log P 2.1138935  Molar Refractivity 65.638 cm3
Polarizability 20.634987 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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