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1117915-55-5 molecular structure
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1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole hydrochloride

ChemBase ID: 289441
Molecular Formular: C5H8ClN3
Molecular Mass: 145.59012
Monoisotopic Mass: 145.04067495
SMILES and InChIs

SMILES:
Cl.C1NCc2c1[nH]nc2
Canonical SMILES:
N1Cc2c(C1)cn[nH]2.Cl
InChI:
InChI=1S/C5H7N3.ClH/c1-4-2-7-8-5(4)3-6-1;/h2,6H,1,3H2,(H,7,8);1H
InChIKey:
XNBOTNWYTFAMAA-UHFFFAOYSA-N

Cite this record

CBID:289441 http://www.chembase.cn/molecule-289441.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 hydrochloride
IUPAC Traditional name
1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole hydrochloride
Synonyms
1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole hydrochloride
CAS Number
1117915-55-5
PubChem SID
180674972
PubChem CID
66521745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD220882 Please log in.
Data Source Data ID
PubChem 66521745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.519362  H Acceptors
H Donor LogD (pH = 5.5) -3.00867 
LogD (pH = 7.4) -1.2746371  Log P -0.49299294 
Molar Refractivity 31.4255 cm3 Polarizability 11.610111 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

INTERNET

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