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1172229-72-9 molecular structure
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ethyl 5-chloro-1-methyl-1H-pyrazole-3-carboxylate

ChemBase ID: 70713
Molecular Formular: C7H9ClN2O2
Molecular Mass: 188.61156
Monoisotopic Mass: 188.03525522
SMILES and InChIs

SMILES:
n1(nc(cc1Cl)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)c1nn(c(c1)Cl)C
InChI:
InChI=1S/C7H9ClN2O2/c1-3-12-7(11)5-4-6(8)10(2)9-5/h4H,3H2,1-2H3
InChIKey:
NZXVQPKDTOICGR-UHFFFAOYSA-N

Cite this record

CBID:70713 http://www.chembase.cn/molecule-70713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-chloro-1-methyl-1H-pyrazole-3-carboxylate
IUPAC Traditional name
ethyl 5-chloro-1-methylpyrazole-3-carboxylate
Synonyms
Ethyl 5-chloro-1-methyl-1H-pyrazole-3-carboxylate
CAS Number
1172229-72-9
MDL Number
MFCD10699191
PubChem SID
162036426
PubChem CID
37818517

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2662964  LogD (pH = 7.4) 1.2662965 
Log P 1.2662965  Molar Refractivity 56.1692 cm3
Polarizability 17.197186 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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