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Home > Nitro Compounds > 1024724-31-9
1024724-31-9 | 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-[[5-nitro-2-(2-pyridinylthio)phenyl]methylene]-2-phenyl-
CAS No: 1024724-31-9 Catalog No: AG0007JR MDL No:MFCD00955195
Product Description
Catalog Number:
AG0007JR
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-[[5-nitro-2-(2-pyridinylthio)phenyl]methylene]-2-phenyl-
CAS Number:
1024724-31-9
Molecular Formula:
C22H16N4O3S
Molecular Weight:
416.4524
MDL Number:
MFCD00955195
IUPAC Name:
5-methyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one
InChI:
InChI=1S/C22H16N4O3S/c1-15-19(22(27)25(24-15)17-7-3-2-4-8-17)14-16-13-18(26(28)29)10-11-20(16)30-21-9-5-6-12-23-21/h2-14H,1H3
InChI Key:
GLUYPLYASBAFDJ-UHFFFAOYSA-N
SMILES:
CC1=NN(C(=O)C1=Cc1cc(ccc1Sc1ccccn1)[N+](=O)[O-])c1ccccc1
Properties
Complexity:
714
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.094g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
416.455g/mol
Monoisotopic Mass:
416.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.6
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