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93439-79-3 molecular structure
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4-(4-methoxyphenyl)-1H-pyrazol-5-amine

ChemBase ID: 39993
Molecular Formular: C10H11N3O
Molecular Mass: 189.21384
Monoisotopic Mass: 189.09021199
SMILES and InChIs

SMILES:
c1(c([nH]nc1)N)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)c1cn[nH]c1N
InChI:
InChI=1S/C10H11N3O/c1-14-8-4-2-7(3-5-8)9-6-12-13-10(9)11/h2-6H,1H3,(H3,11,12,13)
InChIKey:
KMQAYHNPVNGXMQ-UHFFFAOYSA-N

Cite this record

CBID:39993 http://www.chembase.cn/molecule-39993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methoxyphenyl)-1H-pyrazol-5-amine
IUPAC Traditional name
4-(4-methoxyphenyl)-2H-pyrazol-3-amine
Synonyms
4-(4-Methoxyphenyl)-1H-pyrazol-5-amine
CAS Number
93439-79-3
MDL Number
MFCD06825218
MFCD00141526
PubChem SID
161003300
PubChem CID
2766938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2766938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.155721  H Acceptors
H Donor LogD (pH = 5.5) 1.0250351 
LogD (pH = 7.4) 1.0273197  Log P 1.027349 
Molar Refractivity 55.2985 cm3 Polarizability 21.741943 Å3
Polar Surface Area 63.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204 - 206 °C expand Show data source
204-206°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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