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84100-10-7 | 3H-Pyrazol-3-one,2-[5-[[2-(acetyloxy)ethyl]sulfonyl]-2-methoxyphenyl]-2,4-dihydro-5-methyl-4-[2-(2-nitrophenyl)diazenyl]-
CAS No: 84100-10-7 Catalog No: AG004STB MDL No:
Product Description
Catalog Number:
AG004STB
Chemical Name:
3H-Pyrazol-3-one,2-[5-[[2-(acetyloxy)ethyl]sulfonyl]-2-methoxyphenyl]-2,4-dihydro-5-methyl-4-[2-(2-nitrophenyl)diazenyl]-
CAS Number:
84100-10-7
Molecular Formula:
C21H21N5O8S
Molecular Weight:
503.4851
IUPAC Name:
2-[4-methoxy-3-[3-methyl-4-[(2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate
InChI:
InChI=1S/C21H21N5O8S/c1-13-20(23-22-16-6-4-5-7-17(16)26(29)30)21(28)25(24-13)18-12-15(8-9-19(18)33-3)35(31,32)11-10-34-14(2)27/h4-9,12,20H,10-11H2,1-3H3
InChI Key:
SRCABEWMQJCWJZ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1N1N=C(C(C1=O)N=Nc1ccccc1[N+](=O)[O-])C)S(=O)(=O)CCOC(=O)C
EC Number:
282-091-9
Properties
Complexity:
973
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
503.111g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
503.486g/mol
Monoisotopic Mass:
503.111g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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