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123374-28-7 molecular structure
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ethyl 5-propyl-1H-pyrazole-4-carboxylate

ChemBase ID: 81612
Molecular Formular: C9H14N2O2
Molecular Mass: 182.21966
Monoisotopic Mass: 182.1055277
SMILES and InChIs

SMILES:
n1cc(c([nH]1)CCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cn[nH]c1CCC
InChI:
InChI=1S/C9H14N2O2/c1-3-5-8-7(6-10-11-8)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKey:
CNHUAGMMONCJCE-UHFFFAOYSA-N

Cite this record

CBID:81612 http://www.chembase.cn/molecule-81612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-propyl-1H-pyrazole-4-carboxylate
IUPAC Traditional name
ethyl 3-propyl-2H-pyrazole-4-carboxylate
Synonyms
Ethyl 5-propyl-1H-pyrazole-4-carboxylate
CAS Number
123374-28-7
MDL Number
MFCD01570118
PubChem SID
162068731
PubChem CID
2777519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.929463  H Acceptors
H Donor LogD (pH = 5.5) 1.8041729 
LogD (pH = 7.4) 1.7920334  Log P 1.8043671 
Molar Refractivity 50.794 cm3 Polarizability 18.874249 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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