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618382-77-7 molecular structure
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1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid

ChemBase ID: 230984
Molecular Formular: C14H10N2O2S
Molecular Mass: 270.3064
Monoisotopic Mass: 270.04629857
SMILES and InChIs

SMILES:
c1(n(nc(c1)c1sccc1)c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1cc(nn1c1ccccc1)c1cccs1
InChI:
InChI=1S/C14H10N2O2S/c17-14(18)12-9-11(13-7-4-8-19-13)15-16(12)10-5-2-1-3-6-10/h1-9H,(H,17,18)
InChIKey:
JLKPYSTVZVLINY-UHFFFAOYSA-N

Cite this record

CBID:230984 http://www.chembase.cn/molecule-230984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
2-phenyl-5-(thiophen-2-yl)pyrazole-3-carboxylic acid
Synonyms
2-Phenyl-5-thiophen-2-yl-2H-pyrazole-3-carboxylic acid
CAS Number
618382-77-7
MDL Number
MFCD03956424
PubChem SID
164286894
PubChem CID
2769603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04507 external link Add to cart Please log in.
Data Source Data ID
PubChem 2769603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4313402  H Acceptors
H Donor LogD (pH = 5.5) 1.3889602 
LogD (pH = 7.4) 0.052001063  Log P 3.446872 
Molar Refractivity 73.2075 cm3 Polarizability 29.354334 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.299 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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