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117736-74-0 molecular structure
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3-(methylsulfanyl)-1H-pyrazol-5-amine

ChemBase ID: 290025
Molecular Formular: C4H7N3S
Molecular Mass: 129.18348
Monoisotopic Mass: 129.03606824
SMILES and InChIs

SMILES:
Nc1cc(SC)n[nH]1
Canonical SMILES:
CSc1cc([nH]n1)N
InChI:
InChI=1S/C4H7N3S/c1-8-4-2-3(5)6-7-4/h2H,1H3,(H3,5,6,7)
InChIKey:
NPBDQUSJACEGDI-UHFFFAOYSA-N

Cite this record

CBID:290025 http://www.chembase.cn/molecule-290025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methylsulfanyl)-1H-pyrazol-5-amine
IUPAC Traditional name
5-(methylsulfanyl)-2H-pyrazol-3-amine
Synonyms
3-(Methylthio)-1H-pyrazol-5-amine
CAS Number
117736-74-0
PubChem SID
180675556
PubChem CID
19908792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227291 Please log in.
Data Source Data ID
PubChem 19908792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.916662  H Acceptors
H Donor LogD (pH = 5.5) 0.75931984 
LogD (pH = 7.4) 0.7604549  Log P 0.76046956 
Molar Refractivity 36.7715 cm3 Polarizability 13.184899 Å3
Polar Surface Area 54.7 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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