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116202-49-4 | 3H-Pyrazol-3-one, 4,4'-thiobis[1,2-dihydro-5-methyl-2-phenyl-
CAS No: 116202-49-4 Catalog No: AG000BWS MDL No:
Product Description
Catalog Number:
AG000BWS
Chemical Name:
3H-Pyrazol-3-one, 4,4'-thiobis[1,2-dihydro-5-methyl-2-phenyl-
CAS Number:
116202-49-4
Molecular Formula:
C20H18N4O2S
Molecular Weight:
378.4475
IUPAC Name:
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-2-phenyl-1H-pyrazol-3-one
InChI:
InChI=1S/C20H18N4O2S/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)27-18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,21-22H,1-2H3
InChI Key:
RQPRCEDQRBHSIE-UHFFFAOYSA-N
SMILES:
Cc1[nH]n(c(=O)c1Sc1c(C)[nH]n(c1=O)c1ccccc1)c1ccccc1
Properties
Complexity:
632
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.115g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
378.45g/mol
Monoisotopic Mass:
378.115g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
90A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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