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514816-02-5 molecular structure
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3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-amine

ChemBase ID: 26811
Molecular Formular: C13H17N3
Molecular Mass: 215.29418
Monoisotopic Mass: 215.14224756
SMILES and InChIs

SMILES:
n1(nc(c(c1C)N)C)Cc1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)Cn1nc(c(c1C)N)C
InChI:
InChI=1S/C13H17N3/c1-9-4-6-12(7-5-9)8-16-11(3)13(14)10(2)15-16/h4-7H,8,14H2,1-3H3
InChIKey:
NMHFSRKAYXYGFP-UHFFFAOYSA-N

Cite this record

CBID:26811 http://www.chembase.cn/molecule-26811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-amine
IUPAC Traditional name
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-amine
Synonyms
3,5-Dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-amine
CAS Number
514816-02-5
MDL Number
MFCD02056373
PubChem SID
160990118
PubChem CID
571135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 571135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1400893  LogD (pH = 7.4) 2.1409943 
Log P 2.141006  Molar Refractivity 79.0568 cm3
Polarizability 24.921741 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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