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162104277 molecular structure
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N-(2-chlorophenyl)-1H-pyrazole-3-carboxamide

ChemBase ID: 72292
Molecular Formular: C10H8ClN3O
Molecular Mass: 221.64302
Monoisotopic Mass: 221.03558957
SMILES and InChIs

SMILES:
[nH]1nc(cc1)C(=O)Nc1ccccc1Cl
Canonical SMILES:
O=C(c1cc[nH]n1)Nc1ccccc1Cl
InChI:
InChI=1S/C10H8ClN3O/c11-7-3-1-2-4-8(7)13-10(15)9-5-6-12-14-9/h1-6H,(H,12,14)(H,13,15)
InChIKey:
XGZGGDFTPYYPMV-UHFFFAOYSA-N

Cite this record

CBID:72292 http://www.chembase.cn/molecule-72292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-chlorophenyl)-1H-pyrazole-3-carboxamide
IUPAC Traditional name
N-(2-chlorophenyl)-1H-pyrazole-3-carboxamide
Synonyms
N-(2-Chlorophenyl)-1H-pyrazole-3-carboxamide
PubChem SID
162104277
PubChem CID
668390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 668390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.630798  H Acceptors
H Donor LogD (pH = 5.5) 2.359178 
LogD (pH = 7.4) 2.356782  Log P 2.3592095 
Molar Refractivity 59.7117 cm3 Polarizability 21.670351 Å3
Polar Surface Area 57.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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