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MFCD00453367 molecular structure
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3,5-dimethyl-4-(2-phenoxyethyl)-1H-pyrazole

ChemBase ID: 91404
Molecular Formular: C13H16N2O
Molecular Mass: 216.27894
Monoisotopic Mass: 216.12626314
SMILES and InChIs

SMILES:
[nH]1nc(c(c1C)CCOc1ccccc1)C
Canonical SMILES:
Cc1[nH]nc(c1CCOc1ccccc1)C
InChI:
InChI=1S/C13H16N2O/c1-10-13(11(2)15-14-10)8-9-16-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKey:
AZXYFDHESWKTIW-UHFFFAOYSA-N

Cite this record

CBID:91404 http://www.chembase.cn/molecule-91404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-4-(2-phenoxyethyl)-1H-pyrazole
IUPAC Traditional name
3,5-dimethyl-4-(2-phenoxyethyl)-1H-pyrazole
Synonyms
3,5-Dimethyl-4-(2-phenoxyoethyl)pyrazole
MDL Number
MFCD00453367
PubChem SID
162078103
PubChem CID
3260657

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 3260657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.149992  H Acceptors
H Donor LogD (pH = 5.5) 2.4602337 
LogD (pH = 7.4) 2.463779  Log P 2.4638243 
Molar Refractivity 65.3174 cm3 Polarizability 24.536688 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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