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956729-47-8 molecular structure
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1-benzyl-5-methyl-1H-pyrazol-3-amine

ChemBase ID: 37925
Molecular Formular: C11H13N3
Molecular Mass: 187.24102
Monoisotopic Mass: 187.11094743
SMILES and InChIs

SMILES:
n1(nc(cc1C)N)Cc1ccccc1
Canonical SMILES:
Nc1nn(c(c1)C)Cc1ccccc1
InChI:
InChI=1S/C11H13N3/c1-9-7-11(12)13-14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,12,13)
InChIKey:
NCWKERQXFLLBNF-UHFFFAOYSA-N

Cite this record

CBID:37925 http://www.chembase.cn/molecule-37925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-5-methyl-1H-pyrazol-3-amine
IUPAC Traditional name
1-benzyl-5-methylpyrazol-3-amine
Synonyms
1-Benzyl-5-methyl-1H-pyrazol-3-amine
CAS Number
956729-47-8
MDL Number
MFCD04969984
PubChem SID
161001232
PubChem CID
5301150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5301150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.074055  LogD (pH = 7.4) 2.0904586 
Log P 2.0906718  Molar Refractivity 69.7376 cm3
Polarizability 21.385254 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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