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1015846-03-3 molecular structure
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4-{[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}benzaldehyde

ChemBase ID: 310752
Molecular Formular: C14H10N4O2
Molecular Mass: 266.2548
Monoisotopic Mass: 266.08037558
SMILES and InChIs

SMILES:
n1(c2cc(ncn2)Oc2ccc(C=O)cc2)nccc1
Canonical SMILES:
O=Cc1ccc(cc1)Oc1ncnc(c1)n1cccn1
InChI:
InChI=1S/C14H10N4O2/c19-9-11-2-4-12(5-3-11)20-14-8-13(15-10-16-14)18-7-1-6-17-18/h1-10H
InChIKey:
WBGLNODRVAPPED-UHFFFAOYSA-N

Cite this record

CBID:310752 http://www.chembase.cn/molecule-310752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}benzaldehyde
IUPAC Traditional name
4-{[6-(pyrazol-1-yl)pyrimidin-4-yl]oxy}benzaldehyde
Synonyms
4-{[6-(1H-pyrazol-1-yl)-4-pyrimidinyl]oxy}benzaldehyde
CAS Number
1015846-03-3
MDL Number
MFCD00299070

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5367038  LogD (pH = 7.4) 2.5372515 
Log P 2.5372586  Molar Refractivity 74.5358 cm3
Polarizability 27.18506 Å3 Polar Surface Area 69.9 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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