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887703-73-3 | 5-Benzyl 3-methyl 1-(4-fluorophenyl);-4-isopropyl-1H-pyrazole-3,5-dicarboxylate
CAS No: 887703-73-3 Catalog No: AG004B8L MDL No:
Product Description
Catalog Number:
AG004B8L
Chemical Name:
5-Benzyl 3-methyl 1-(4-fluorophenyl);-4-isopropyl-1H-pyrazole-3,5-dicarboxylate
CAS Number:
887703-73-3
Molecular Formula:
C22H21FN2O4
Molecular Weight:
396.4115
IUPAC Name:
5-O-benzyl 3-O-methyl 1-(4-fluorophenyl)-4-propan-2-ylpyrazole-3,5-dicarboxylate
InChI:
InChI=1S/C22H21FN2O4/c1-14(2)18-19(21(26)28-3)24-25(17-11-9-16(23)10-12-17)20(18)22(27)29-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3
InChI Key:
LLOBIGBLKDQLBD-UHFFFAOYSA-N
SMILES:
COC(=O)c1nn(c(c1C(C)C)C(=O)OCc1ccccc1)c1ccc(cc1)F
Properties
Complexity:
559
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.149g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
396.418g/mol
Monoisotopic Mass:
396.149g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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