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121507-34-4 molecular structure
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5-(propan-2-yloxy)-1H-pyrazol-3-amine

ChemBase ID: 65763
Molecular Formular: C6H11N3O
Molecular Mass: 141.17104
Monoisotopic Mass: 141.09021199
SMILES and InChIs

SMILES:
[nH]1nc(cc1OC(C)C)N
Canonical SMILES:
CC(Oc1[nH]nc(c1)N)C
InChI:
InChI=1S/C6H11N3O/c1-4(2)10-6-3-5(7)8-9-6/h3-4H,1-2H3,(H3,7,8,9)
InChIKey:
BAYGRDORJOSALU-UHFFFAOYSA-N

Cite this record

CBID:65763 http://www.chembase.cn/molecule-65763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(propan-2-yloxy)-1H-pyrazol-3-amine
IUPAC Traditional name
5-isopropoxy-1H-pyrazol-3-amine
Synonyms
5-Isopropoxy-1H-pyrazol-3-amine
CAS Number
121507-34-4
MDL Number
MFCD11846994
PubChem SID
162031502
PubChem CID
45116741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
071128 external link Add to cart Please log in.
Data Source Data ID
PubChem 45116741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.293593  H Acceptors
H Donor LogD (pH = 5.5) 0.7367777 
LogD (pH = 7.4) 0.7478209  Log P 0.7479641 
Molar Refractivity 39.6432 cm3 Polarizability 14.489804 Å3
Polar Surface Area 63.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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