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3528-46-9 molecular structure
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1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-amine

ChemBase ID: 17381
Molecular Formular: C11H13N3O
Molecular Mass: 203.24042
Monoisotopic Mass: 203.10586205
SMILES and InChIs

SMILES:
c1(c(cccc1)OC)Cn1c(ccn1)N
Canonical SMILES:
COc1ccccc1Cn1nccc1N
InChI:
InChI=1S/C11H13N3O/c1-15-10-5-3-2-4-9(10)8-14-11(12)6-7-13-14/h2-7H,8,12H2,1H3
InChIKey:
NDPAXNCKZIOPJZ-UHFFFAOYSA-N

Cite this record

CBID:17381 http://www.chembase.cn/molecule-17381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-amine
IUPAC Traditional name
2-[(2-methoxyphenyl)methyl]pyrazol-3-amine
Synonyms
2-(2-Methoxy-benzyl)-2H-pyrazol-3-ylamine
1-(2-methoxybenzyl)-1H-pyrazol-5-amine
CAS Number
3528-46-9
MDL Number
MFCD07186334
PubChem SID
160980688
PubChem CID
3161263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3161263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2248831  LogD (pH = 7.4) 1.22823 
Log P 1.2282728  Molar Refractivity 69.9909 cm3
Polarizability 22.140825 Å3 Polar Surface Area 53.07 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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