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85485-61-6 molecular structure
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1,4-dimethyl-1H-pyrazol-3-amine

ChemBase ID: 160054
Molecular Formular: C5H9N3
Molecular Mass: 111.14506
Monoisotopic Mass: 111.0796473
SMILES and InChIs

SMILES:
n1(cc(c(n1)N)C)C
Canonical SMILES:
Cn1cc(c(n1)N)C
InChI:
InChI=1S/C5H9N3/c1-4-3-8(2)7-5(4)6/h3H,1-2H3,(H2,6,7)
InChIKey:
GZJVUJXNJCCGEC-UHFFFAOYSA-N

Cite this record

CBID:160054 http://www.chembase.cn/molecule-160054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl-1H-pyrazol-3-amine
IUPAC Traditional name
1,4-dimethylpyrazol-3-amine
Synonyms
1,4-Dimethyl-1H-pyrazol-3-amine
3-Amino-1,4-dimethylpyrazole
CAS Number
85485-61-6
PubChem SID
162254189
PubChem CID
12847949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A607430 external link Add to cart
PubChem 12847949 external link
Data Source Data ID Price
TRC
A607430 external link Add to cart Please log in.
Data Source Data ID
PubChem 12847949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6728462  LogD (pH = 7.4) 0.6799673 
Log P 0.68005884  Molar Refractivity 45.0165 cm3
Polarizability 11.794959 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A607430 external link
3-Amino-1,4-dimethylpyrazole is used in the preparation of peptides as cysteine protease inhibitors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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