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321998-06-5 | 2-tert-butyl-5,5'-dimethyl-2'-(4-phenyl-1,3-thiazol-2-yl)-2H,2'H-[3,4'-bipyrazole]-3'-ol
CAS No: 321998-06-5 Catalog No: AG00IMVF MDL No:MFCD00141222
Product Description
Catalog Number:
AG00IMVF
Chemical Name:
2-tert-butyl-5,5'-dimethyl-2'-(4-phenyl-1,3-thiazol-2-yl)-2H,2'H-[3,4'-bipyrazole]-3'-ol
CAS Number:
321998-06-5
Molecular Formula:
C21H23N5OS
Molecular Weight:
393.5052
MDL Number:
MFCD00141222
IUPAC Name:
4-(2-tert-butyl-5-methylpyrazol-3-yl)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
InChI:
InChI=1S/C21H23N5OS/c1-13-11-17(26(23-13)21(3,4)5)18-14(2)24-25(19(18)27)20-22-16(12-28-20)15-9-7-6-8-10-15/h6-12,24H,1-5H3
InChI Key:
MPBKCUFYKALXDJ-UHFFFAOYSA-N
SMILES:
Cc1nn(c(c1)c1c(C)nn(c1O)c1scc(n1)c1ccccc1)C(C)(C)C
Properties
Complexity:
639
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.162g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
393.509g/mol
Monoisotopic Mass:
393.162g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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