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769895-06-9 molecular structure
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1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

ChemBase ID: 287756
Molecular Formular: C5H7N3
Molecular Mass: 109.12918
Monoisotopic Mass: 109.06399724
SMILES and InChIs

SMILES:
c12CNCc1cn[nH]2
Canonical SMILES:
N1Cc2c(C1)cn[nH]2
InChI:
InChI=1S/C5H7N3/c1-4-2-7-8-5(4)3-6-1/h2,6H,1,3H2,(H,7,8)
InChIKey:
CVRWHBCQJCUBFE-UHFFFAOYSA-N

Cite this record

CBID:287756 http://www.chembase.cn/molecule-287756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
IUPAC Traditional name
1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
Synonyms
1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole
2,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole
CAS Number
769895-06-9
6573-19-9
PubChem SID
180673287
PubChem CID
10943091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10943091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.9996195  H Acceptors
H Donor LogD (pH = 5.5) -2.611186 
LogD (pH = 7.4) -0.89626104  Log P -0.33152217 
Molar Refractivity 31.0258 cm3 Polarizability 11.610305 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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