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773136-70-2 molecular structure
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methyl 1,3,4-trimethyl-1H-pyrazole-5-carboxylate

ChemBase ID: 287757
Molecular Formular: C8H12N2O2
Molecular Mass: 168.19308
Monoisotopic Mass: 168.08987763
SMILES and InChIs

SMILES:
O=C(c1c(C)c(C)nn1C)OC
Canonical SMILES:
COC(=O)c1n(C)nc(c1C)C
InChI:
InChI=1S/C8H12N2O2/c1-5-6(2)9-10(3)7(5)8(11)12-4/h1-4H3
InChIKey:
OCUDOHHJNZEDML-UHFFFAOYSA-N

Cite this record

CBID:287757 http://www.chembase.cn/molecule-287757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1,3,4-trimethyl-1H-pyrazole-5-carboxylate
IUPAC Traditional name
methyl 2,4,5-trimethylpyrazole-3-carboxylate
Synonyms
Methyl 1,3,4-trimethyl-1H-pyrazole-5-carboxylate
CAS Number
773136-70-2
PubChem SID
180673288
PubChem CID
45082645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45082645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.969332  LogD (pH = 7.4) 0.96937495 
Log P 0.9693755  Molar Refractivity 56.4969 cm3
Polarizability 16.892479 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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