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92406-53-6 molecular structure
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methyl 5-amino-1-methyl-1H-pyrazole-3-carboxylate

ChemBase ID: 289042
Molecular Formular: C6H9N3O2
Molecular Mass: 155.15456
Monoisotopic Mass: 155.06947654
SMILES and InChIs

SMILES:
O=C(c1nn(C)c(N)c1)OC
Canonical SMILES:
COC(=O)c1nn(c(c1)N)C
InChI:
InChI=1S/C6H9N3O2/c1-9-5(7)3-4(8-9)6(10)11-2/h3H,7H2,1-2H3
InChIKey:
WUIXVASZWOGVEU-UHFFFAOYSA-N

Cite this record

CBID:289042 http://www.chembase.cn/molecule-289042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-amino-1-methyl-1H-pyrazole-3-carboxylate
IUPAC Traditional name
methyl 5-amino-1-methylpyrazole-3-carboxylate
Synonyms
Methyl 5-amino-1-methyl-1H-pyrazole-3-carboxylate
CAS Number
92406-53-6
MDL Number
MFCD10697500
PubChem SID
180674573
PubChem CID
13324840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13324840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.1492144  LogD (pH = 7.4) -0.14920194 
Log P -0.14920178  Molar Refractivity 50.5684 cm3
Polarizability 14.554773 Å3 Polar Surface Area 70.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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