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1280210-79-8 molecular structure
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tert-butyl 2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

ChemBase ID: 66736
Molecular Formular: C10H15N3O2
Molecular Mass: 209.245
Monoisotopic Mass: 209.11642674
SMILES and InChIs

SMILES:
n1[nH]c2c(c1)CN(C2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1Cc2c(C1)cn[nH]2)OC(C)(C)C
InChI:
InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13/h4H,5-6H2,1-3H3,(H,11,12)
InChIKey:
IBUNCTVDGYIKAP-UHFFFAOYSA-N

Cite this record

CBID:66736 http://www.chembase.cn/molecule-66736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
tert-butyl 1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
IUPAC Traditional name
tert-butyl 2H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
tert-butyl 1H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
Synonyms
tert-Butyl 4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate
4,6-Dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester
tert-Butyl 4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate
CAS Number
1280210-79-8
657428-42-7
MDL Number
MFCD08061257
PubChem SID
162032472
PubChem CID
7147072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7147072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.98684  H Acceptors
H Donor LogD (pH = 5.5) 0.95163894 
LogD (pH = 7.4) 0.95167035  Log P 0.9516709 
Molar Refractivity 56.0209 cm3 Polarizability 21.231245 Å3
Polar Surface Area 58.22 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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