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1124-16-9 molecular structure
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3-methyl-1-(propan-2-yl)-1H-pyrazol-5-amine

ChemBase ID: 16094
Molecular Formular: C7H13N3
Molecular Mass: 139.19822
Monoisotopic Mass: 139.11094743
SMILES and InChIs

SMILES:
n1(c(cc(n1)C)N)C(C)C
Canonical SMILES:
Cc1nn(c(c1)N)C(C)C
InChI:
InChI=1S/C7H13N3/c1-5(2)10-7(8)4-6(3)9-10/h4-5H,8H2,1-3H3
InChIKey:
OCSWHADWFJTNAZ-UHFFFAOYSA-N

Cite this record

CBID:16094 http://www.chembase.cn/molecule-16094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-(propan-2-yl)-1H-pyrazol-5-amine
IUPAC Traditional name
2-isopropyl-5-methylpyrazol-3-amine
Synonyms
1-isopropyl-3-methyl-1H-pyrazol-5-amine
2-Isopropyl-5-methyl-2H-pyrazol-3-ylamine
CAS Number
1124-16-9
MDL Number
MFCD00514520
PubChem SID
160979401
PubChem CID
121018

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 121018 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.53997916  LogD (pH = 7.4) 0.56588364 
Log P 0.5662241  Molar Refractivity 52.674 cm3
Polarizability 15.473958 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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