-
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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
13.519362
|
H Acceptors
|
2
|
H Donor
|
2
|
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
|
0
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
|
95+%
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent