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MFCD09743339 molecular structure
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4-(3,4-diethoxyphenyl)-3-methyl-1H-pyrazol-5-amine

ChemBase ID: 35393
Molecular Formular: C14H19N3O2
Molecular Mass: 261.31956
Monoisotopic Mass: 261.14772686
SMILES and InChIs

SMILES:
c1(c([nH]nc1C)N)c1cc(c(cc1)OCC)OCC
Canonical SMILES:
CCOc1cc(ccc1OCC)c1c(N)[nH]nc1C
InChI:
InChI=1S/C14H19N3O2/c1-4-18-11-7-6-10(8-12(11)19-5-2)13-9(3)16-17-14(13)15/h6-8H,4-5H2,1-3H3,(H3,15,16,17)
InChIKey:
XNTZDBGTOFBBKR-UHFFFAOYSA-N

Cite this record

CBID:35393 http://www.chembase.cn/molecule-35393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3,4-diethoxyphenyl)-3-methyl-1H-pyrazol-5-amine
IUPAC Traditional name
4-(3,4-diethoxyphenyl)-5-methyl-2H-pyrazol-3-amine
Synonyms
4-(3,4-Diethoxyphenyl)-3-methyl-1H-pyrazol-5-amine
MDL Number
MFCD09743339
PubChem SID
160998700
PubChem CID
16767446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038166 external link Add to cart Please log in.
Data Source Data ID
PubChem 16767446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.87156  H Acceptors
H Donor LogD (pH = 5.5) 1.694857 
LogD (pH = 7.4) 1.7144088  Log P 1.7146637 
Molar Refractivity 75.8504 cm3 Polarizability 29.69849 Å3
Polar Surface Area 73.16 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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