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53808-88-1 molecular structure
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2-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid

ChemBase ID: 250040
Molecular Formular: C17H13ClN2O2
Molecular Mass: 312.75032
Monoisotopic Mass: 312.06655535
SMILES and InChIs

SMILES:
n1n(cc(c1c1ccc(cc1)Cl)CC(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)Cc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
InChI:
InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)
InChIKey:
XVUQHFRQHBLHQD-UHFFFAOYSA-N

Cite this record

CBID:250040 http://www.chembase.cn/molecule-250040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
IUPAC Traditional name
lonazolac
Synonyms
[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
CAS Number
53808-88-1
MDL Number
MFCD00866046
PubChem SID
164305950
PubChem CID
68706

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14201 external link Add to cart Please log in.
Data Source Data ID
PubChem 68706 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.309675  H Acceptors
H Donor LogD (pH = 5.5) 3.1176457 
LogD (pH = 7.4) 1.3774214  Log P 4.333933 
Molar Refractivity 85.2963 cm3 Polarizability 34.409996 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
147 - 149°C expand Show data source
Hydrophobicity(logP)
4.022 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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