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MFCD06804118 molecular structure
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4-(2-azidoethyl)-3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazole

ChemBase ID: 91389
Molecular Formular: C14H17N5O2S
Molecular Mass: 319.38208
Monoisotopic Mass: 319.11029581
SMILES and InChIs

SMILES:
n1(S(=O)(=O)c2ccc(cc2)C)nc(C)c(c1C)CCN=N#N
Canonical SMILES:
N#N=NCCc1c(C)nn(c1C)S(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C14H17N5O2S/c1-10-4-6-13(7-5-10)22(20,21)19-12(3)14(11(2)17-19)8-9-16-18-15/h4-7H,8-9H2,1-3H3
InChIKey:
YGESSCSQWOIJGA-UHFFFAOYSA-N

Cite this record

CBID:91389 http://www.chembase.cn/molecule-91389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-azidoethyl)-3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazole
IUPAC Traditional name
4-(2-azidoethyl)-3,5-dimethyl-1-(4-methylbenzenesulfonyl)pyrazole
Synonyms
4-(2-Azidoethyl)-3,5-dimethyl-1-[(4-methylphenyl)sulphonyl]-1H-pyrazole
4-(2-Azidoethyl)-3,5-dimethyl-1-(toluene-4-sulphonyl)-1H-pyrazole
MDL Number
MFCD06804118
PubChem SID
162078088
PubChem CID
4589528

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 4589528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.396383  H Acceptors
H Donor LogD (pH = 5.5) 2.6425009 
LogD (pH = 7.4) 2.6425989  Log P 2.6426 
Molar Refractivity 105.4842 cm3 Polarizability 32.05444 Å3
Polar Surface Area 101.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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