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51649-69-5 molecular structure
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5-acetamido-1-phenyl-1H-pyrazole-4-carboxylic acid

ChemBase ID: 117971
Molecular Formular: C12H11N3O3
Molecular Mass: 245.23404
Monoisotopic Mass: 245.08004123
SMILES and InChIs

SMILES:
c1(c(cnn1c1ccccc1)C(=O)O)NC(=O)C
Canonical SMILES:
CC(=O)Nc1c(cnn1c1ccccc1)C(=O)O
InChI:
InChI=1S/C12H11N3O3/c1-8(16)14-11-10(12(17)18)7-13-15(11)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,16)(H,17,18)
InChIKey:
ZPBKDFIGECOWFC-UHFFFAOYSA-N

Cite this record

CBID:117971 http://www.chembase.cn/molecule-117971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetamido-1-phenyl-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
5-acetamido-1-phenylpyrazole-4-carboxylic acid
Synonyms
5-(acetylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid
CAS Number
51649-69-5
MDL Number
MFCD11986937
PubChem SID
162089892
PubChem CID
44116822

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2166-0003 external link Add to cart Please log in.
Data Source Data ID
PubChem 44116822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.624035  H Acceptors
H Donor LogD (pH = 5.5) -0.17978126 
LogD (pH = 7.4) -1.6413188  Log P 1.6936486 
Molar Refractivity 65.7922 cm3 Polarizability 24.647835 Å3
Polar Surface Area 84.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.907 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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