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220192-02-9 molecular structure
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1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid

ChemBase ID: 73449
Molecular Formular: C14H10N2O2S
Molecular Mass: 270.3064
Monoisotopic Mass: 270.04629857
SMILES and InChIs

SMILES:
n1(c2ccccc2)c(cc(n1)C(=O)O)c1cccs1
Canonical SMILES:
OC(=O)c1nn(c(c1)c1cccs1)c1ccccc1
InChI:
InChI=1S/C14H10N2O2S/c17-14(18)11-9-12(13-7-4-8-19-13)16(15-11)10-5-2-1-3-6-10/h1-9H,(H,17,18)
InChIKey:
GVUATZWSTXLFCR-UHFFFAOYSA-N

Cite this record

CBID:73449 http://www.chembase.cn/molecule-73449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
1-phenyl-5-(thiophen-2-yl)pyrazole-3-carboxylic acid
Synonyms
1-Phenyl-5-thien-2-yl-1H-pyrazole-3-carboxylic acid
1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid
CAS Number
220192-02-9
MDL Number
MFCD06245378
PubChem SID
162038369
PubChem CID
2771679

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2771679 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1527545  H Acceptors
H Donor LogD (pH = 5.5) 1.1251501 
LogD (pH = 7.4) -0.0065477337  Log P 3.446872 
Molar Refractivity 73.2075 cm3 Polarizability 29.346952 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
193 - 195°C expand Show data source
Hydrophobicity(logP)
4.156 expand Show data source
Storage Warning
Irritant 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

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