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108446-72-6 molecular structure
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(2E)-3-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

ChemBase ID: 228841
Molecular Formular: C18H13FN2O2
Molecular Mass: 308.3064232
Monoisotopic Mass: 308.09610589
SMILES and InChIs

SMILES:
n1n(cc(c1c1ccc(cc1)F)/C=C/C(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)/C=C/c1cn(nc1c1ccc(cc1)F)c1ccccc1
InChI:
InChI=1S/C18H13FN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-12H,(H,22,23)/b11-8+
InChIKey:
AYWXEYLKLHHKTH-DHZHZOJOSA-N

Cite this record

CBID:228841 http://www.chembase.cn/molecule-228841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
Synonyms
3-[3-(4-Fluoro-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid
CAS Number
108446-72-6
MDL Number
MFCD02705652
PubChem SID
164284751
PubChem CID
2319253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00822 external link Add to cart Please log in.
Data Source Data ID
PubChem 2319253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2975497  H Acceptors
H Donor LogD (pH = 5.5) 3.1700969 
LogD (pH = 7.4) 1.4323604  Log P 4.397682 
Molar Refractivity 86.4022 cm3 Polarizability 33.869778 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
229 - 231°C expand Show data source
Hydrophobicity(logP)
4.577 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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