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MFCD04038987 molecular structure
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2-[3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazol-4-yl]ethan-1-amine

ChemBase ID: 91386
Molecular Formular: C14H19N3O2S
Molecular Mass: 293.38456
Monoisotopic Mass: 293.11979786
SMILES and InChIs

SMILES:
O=S(=O)(c1ccc(cc1)C)n1nc(c(c1C)CCN)C
Canonical SMILES:
NCCc1c(C)nn(c1C)S(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C14H19N3O2S/c1-10-4-6-13(7-5-10)20(18,19)17-12(3)14(8-9-15)11(2)16-17/h4-7H,8-9,15H2,1-3H3
InChIKey:
NKTKHFDDJCOLMC-UHFFFAOYSA-N

Cite this record

CBID:91386 http://www.chembase.cn/molecule-91386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3,5-dimethyl-1-(4-methylbenzenesulfonyl)-1H-pyrazol-4-yl]ethan-1-amine
IUPAC Traditional name
2-[3,5-dimethyl-1-(4-methylbenzenesulfonyl)pyrazol-4-yl]ethanamine
Synonyms
4-(2-Aminoethyl)-3,5-dimethyl-1-[(4-methylbenzene)sulphonyl]-1H-pyrazole
MDL Number
MFCD04038987
PubChem SID
162078085
PubChem CID
4589526

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 4589526 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5031577  LogD (pH = 7.4) -0.43527034 
Log P 1.4655863  Molar Refractivity 80.7765 cm3
Polarizability 31.279316 Å3 Polar Surface Area 77.98 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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