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Home > Aldehydes > 842130-12-5
842130-12-5 | 1H-Pyrazole-4-carboxaldehyde, 5,5'-thiobis[3-methyl-1-phenyl-
CAS No: 842130-12-5 Catalog No: AG004OR9 MDL No:
Product Description
Catalog Number:
AG004OR9
Chemical Name:
1H-Pyrazole-4-carboxaldehyde, 5,5'-thiobis[3-methyl-1-phenyl-
CAS Number:
842130-12-5
Molecular Formula:
C22H18N4O2S
Molecular Weight:
402.4689
IUPAC Name:
5-(4-formyl-5-methyl-2-phenylpyrazol-3-yl)sulfanyl-3-methyl-1-phenylpyrazole-4-carbaldehyde
InChI:
InChI=1S/C22H18N4O2S/c1-15-19(13-27)21(25(23-15)17-9-5-3-6-10-17)29-22-20(14-28)16(2)24-26(22)18-11-7-4-8-12-18/h3-14H,1-2H3
InChI Key:
RKGBHUJIGCUHIK-UHFFFAOYSA-N
SMILES:
O=Cc1c(C)nn(c1Sc1c(C=O)c(nn1c1ccccc1)C)c1ccccc1
Properties
Complexity:
519
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.115g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
402.472g/mol
Monoisotopic Mass:
402.115g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
95.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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