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1015845-83-6 molecular structure
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1-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carbaldehyde

ChemBase ID: 307129
Molecular Formular: C13H14N2O
Molecular Mass: 214.26306
Monoisotopic Mass: 214.11061308
SMILES and InChIs

SMILES:
n1(ncc(c1)C=O)c1ccc(cc1)C(C)C
Canonical SMILES:
O=Cc1cnn(c1)c1ccc(cc1)C(C)C
InChI:
InChI=1S/C13H14N2O/c1-10(2)12-3-5-13(6-4-12)15-8-11(9-16)7-14-15/h3-10H,1-2H3
InChIKey:
WNMZTFXCGJBJIV-UHFFFAOYSA-N

Cite this record

CBID:307129 http://www.chembase.cn/molecule-307129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-(4-isopropylphenyl)pyrazole-4-carbaldehyde
Synonyms
1-(4-isopropylphenyl)-1H-pyrazole-4-carbaldehyde
CAS Number
1015845-83-6
MDL Number
MFCD08691536

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0165672  LogD (pH = 7.4) 3.0165758 
Log P 3.0165758  Molar Refractivity 65.1945 cm3
Polarizability 24.761354 Å3 Polar Surface Area 34.89 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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