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1323485-71-7 | 1H-Pyrazole-4-methanesulfonic acid, 4,5-dihydro-α,α,3-trimethyl-5-oxo-1-phenyl-
CAS No: 1323485-71-7 Catalog No: AG0010KC MDL No:
Product Description
Catalog Number:
AG0010KC
Chemical Name:
1H-Pyrazole-4-methanesulfonic acid, 4,5-dihydro-α,α,3-trimethyl-5-oxo-1-phenyl-
CAS Number:
1323485-71-7
Molecular Formula:
C13H16N2O4S
Molecular Weight:
296.3421
IUPAC Name:
2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)propane-2-sulfonic acid
InChI:
InChI=1S/C13H16N2O4S/c1-9-11(13(2,3)20(17,18)19)12(16)15(14-9)10-7-5-4-6-8-10/h4-8,11H,1-3H3,(H,17,18,19)
InChI Key:
ZTRMFRPCFQOIBI-UHFFFAOYSA-N
SMILES:
CC(S(=O)(=O)O)(C1C(=NN(C1=O)c1ccccc1)C)C
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.083g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
296.341g/mol
Monoisotopic Mass:
296.083g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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