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51891-85-1 molecular structure
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4-(1H-pyrazol-1-yl)benzene-1-sulfonamide

ChemBase ID: 290728
Molecular Formular: C9H9N3O2S
Molecular Mass: 223.25166
Monoisotopic Mass: 223.04154754
SMILES and InChIs

SMILES:
O=S(=O)(c1ccc(n2nccc2)cc1)N
Canonical SMILES:
NS(=O)(=O)c1ccc(cc1)n1cccn1
InChI:
InChI=1S/C9H9N3O2S/c10-15(13,14)9-4-2-8(3-5-9)12-7-1-6-11-12/h1-7H,(H2,10,13,14)
InChIKey:
UJLPVGLFJFFLCR-UHFFFAOYSA-N

Cite this record

CBID:290728 http://www.chembase.cn/molecule-290728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-pyrazol-1-yl)benzene-1-sulfonamide
IUPAC Traditional name
4-(pyrazol-1-yl)benzenesulfonamide
Synonyms
4-(1H-Pyrazol-1-yl)benzenesulfonamide
CAS Number
51891-85-1
PubChem SID
180676259
PubChem CID
43173627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230054 Please log in.
Data Source Data ID
PubChem 43173627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.729444  H Acceptors
H Donor LogD (pH = 5.5) 0.66503567 
LogD (pH = 7.4) 0.6649142  Log P 0.6650951 
Molar Refractivity 56.5776 cm3 Polarizability 22.692507 Å3
Polar Surface Area 77.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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