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699013-36-0 | 1H-Pyrazole-4-carboxylic acid, 3-(methylsulfonyl)-1-phenyl-, ethyl ester
CAS No: 699013-36-0 Catalog No: AG005H2B MDL No:
Product Description
Catalog Number:
AG005H2B
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-(methylsulfonyl)-1-phenyl-, ethyl ester
CAS Number:
699013-36-0
Molecular Formula:
C13H14N2O4S
Molecular Weight:
294.3263
IUPAC Name:
ethyl 3-methylsulfonyl-1-phenylpyrazole-4-carboxylate
InChI:
InChI=1S/C13H14N2O4S/c1-3-19-13(16)11-9-15(10-7-5-4-6-8-10)14-12(11)20(2,17)18/h4-9H,3H2,1-2H3
InChI Key:
OPMKWIPFIMQPCW-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cn(nc1S(=O)(=O)C)c1ccccc1
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.067g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.325g/mol
Monoisotopic Mass:
294.067g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
86.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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