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15908-53-9 | Ethanone, 1-[5-methyl-3-(methylthio)-1-phenyl-1H-pyrazol-4-yl]-
CAS No: 15908-53-9 Catalog No: AG001QFW MDL No:
Product Description
Catalog Number:
AG001QFW
Chemical Name:
Ethanone, 1-[5-methyl-3-(methylthio)-1-phenyl-1H-pyrazol-4-yl]-
CAS Number:
15908-53-9
Molecular Formula:
C13H14N2OS
Molecular Weight:
246.3281
IUPAC Name:
1-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)ethanone
InChI:
InChI=1S/C13H14N2OS/c1-9-12(10(2)16)13(17-3)14-15(9)11-7-5-4-6-8-11/h4-8H,1-3H3
InChI Key:
KSJAJGXGXJBTNY-UHFFFAOYSA-N
SMILES:
CSc1nn(c(c1C(=O)C)C)c1ccccc1
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.083g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.328g/mol
Monoisotopic Mass:
246.083g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
60.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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