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1065204-79-6 molecular structure
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tert-butyl 5-amino-3-methyl-1H-pyrazole-1-carboxylate

ChemBase ID: 113017
Molecular Formular: C9H15N3O2
Molecular Mass: 197.2343
Monoisotopic Mass: 197.11642674
SMILES and InChIs

SMILES:
n1(c(cc(n1)C)N)C(=O)OC(C)(C)C
Canonical SMILES:
Cc1nn(c(c1)N)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H15N3O2/c1-6-5-7(10)12(11-6)8(13)14-9(2,3)4/h5H,10H2,1-4H3
InChIKey:
XMDRIBPTIGVLOD-UHFFFAOYSA-N

Cite this record

CBID:113017 http://www.chembase.cn/molecule-113017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5-amino-3-methyl-1H-pyrazole-1-carboxylate
IUPAC Traditional name
tert-butyl 5-amino-3-methylpyrazole-1-carboxylate
Synonyms
tert-butyl 5-amino-3-methyl-1H-pyrazole-1-carboxylate
CAS Number
1065204-79-6
MDL Number
MFCD11656647
PubChem SID
162097593
PubChem CID
56972293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56972293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3122094  LogD (pH = 7.4) 1.3122247 
Log P 1.312225  Molar Refractivity 52.9901 cm3
Polarizability 20.027216 Å3 Polar Surface Area 70.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135 - 137°C expand Show data source
137 - 139 °C expand Show data source
Hydrophobicity(logP)
0.91 expand Show data source
Storage Condition
Under N2 expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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