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37959-11-8 molecular structure
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2-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)acetic acid

ChemBase ID: 249258
Molecular Formular: C11H10N2O3
Molecular Mass: 218.2087
Monoisotopic Mass: 218.06914219
SMILES and InChIs

SMILES:
n1(c(=O)cc([nH]1)CC(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)Cc1[nH]n(c(=O)c1)c1ccccc1
InChI:
InChI=1S/C11H10N2O3/c14-10-6-8(7-11(15)16)12-13(10)9-4-2-1-3-5-9/h1-6,12H,7H2,(H,15,16)
InChIKey:
XSVJIEWMMLZJCG-UHFFFAOYSA-N

Cite this record

CBID:249258 http://www.chembase.cn/molecule-249258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)acetic acid
IUPAC Traditional name
(5-oxo-1-phenyl-2H-pyrazol-3-yl)acetic acid
Synonyms
(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)acetic acid
CAS Number
37959-11-8
MDL Number
MFCD06655650
PubChem SID
164305168
PubChem CID
4962220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13091 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0540934  H Acceptors
H Donor LogD (pH = 5.5) -0.8225641 
LogD (pH = 7.4) -2.4880419  Log P 0.63506585 
Molar Refractivity 68.1704 cm3 Polarizability 21.452234 Å3
Polar Surface Area 69.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
99 - 101°C expand Show data source
Hydrophobicity(logP)
0.061 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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