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76091-01-5 molecular structure
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1-(4-methoxyphenyl)-1H-pyrazol-3-amine

ChemBase ID: 297083
Molecular Formular: C10H11N3O
Molecular Mass: 189.21384
Monoisotopic Mass: 189.09021199
SMILES and InChIs

SMILES:
COc1ccc(cc1)n1ccc(n1)N
Canonical SMILES:
COc1ccc(cc1)n1ccc(n1)N
InChI:
InChI=1S/C10H11N3O/c1-14-9-4-2-8(3-5-9)13-7-6-10(11)12-13/h2-7H,1H3,(H2,11,12)
InChIKey:
PUYOZGLXKYWMBT-UHFFFAOYSA-N

Cite this record

CBID:297083 http://www.chembase.cn/molecule-297083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)-1H-pyrazol-3-amine
IUPAC Traditional name
1-(4-methoxyphenyl)pyrazol-3-amine
Synonyms
1-(4-Methoxyphenyl)-1H-pyrazol-3-amine
3-Amino-1-(4-methoxyphenyl)-1H-pyrazole
3-氨基-1-(4-甲氧基苯基)-1H-吡唑
CAS Number
76091-01-5
MDL Number
MFCD09027933
PubChem SID
180682614
PubChem CID
16740655

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 16740655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6644514  LogD (pH = 7.4) 1.6668934 
Log P 1.6669246  Molar Refractivity 55.8968 cm3
Polarizability 21.04843 Å3 Polar Surface Area 53.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180-183°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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