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85750-10-3 | 3H-Pyrazol-3-one,2-[5-[[2-(acetyloxy)ethyl]sulfonyl]-2-methoxyphenyl]-2,4-dihydro-5-methyl-4-[2-(4-methyl-2-nitrophenyl)diazenyl]-
CAS No: 85750-10-3 Catalog No: AG004YA2 MDL No:
Product Description
Catalog Number:
AG004YA2
Chemical Name:
3H-Pyrazol-3-one,2-[5-[[2-(acetyloxy)ethyl]sulfonyl]-2-methoxyphenyl]-2,4-dihydro-5-methyl-4-[2-(4-methyl-2-nitrophenyl)diazenyl]-
CAS Number:
85750-10-3
Molecular Formula:
C22H23N5O8S
Molecular Weight:
517.5117
IUPAC Name:
2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate
InChI:
InChI=1S/C22H23N5O8S/c1-13-5-7-17(18(11-13)27(30)31)23-24-21-14(2)25-26(22(21)29)19-12-16(6-8-20(19)34-4)36(32,33)10-9-35-15(3)28/h5-8,11-12,21H,9-10H2,1-4H3
InChI Key:
YCPGPBLERLNEKN-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1N1N=C(C(C1=O)N=Nc1ccc(cc1[N+](=O)[O-])C)C)S(=O)(=O)CCOC(=O)C
EC Number:
288-535-8
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
517.127g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
517.513g/mol
Monoisotopic Mass:
517.127g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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