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16461-98-6 molecular structure
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1H-pyrazole-4,5-diamine

ChemBase ID: 309699
Molecular Formular: C3H6N4
Molecular Mass: 98.10654
Monoisotopic Mass: 98.05924621
SMILES and InChIs

SMILES:
c1(c(cn[nH]1)N)N
Canonical SMILES:
Nc1[nH]ncc1N
InChI:
InChI=1S/C3H6N4/c4-2-1-6-7-3(2)5/h1H,4H2,(H3,5,6,7)
InChIKey:
LHGQFZQWSOXLEW-UHFFFAOYSA-N

Cite this record

CBID:309699 http://www.chembase.cn/molecule-309699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrazole-4,5-diamine
IUPAC Traditional name
2H-pyrazole-3,4-diamine
Synonyms
1H-pyrazole-4,5-diamine
CAS Number
16461-98-6
MDL Number
MFCD14616008

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) -1.6210763 
LogD (pH = 7.4) -1.2973468  Log P -1.2911311 
Molar Refractivity 28.3995 cm3 Polarizability 9.447195 Å3
Polar Surface Area 80.72 Å2 H Acceptors

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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