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743456-60-2 | 1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, anhydride
CAS No: 743456-60-2 Catalog No: AG005C26 MDL No:
Product Description
Catalog Number:
AG005C26
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, anhydride
CAS Number:
743456-60-2
Molecular Formula:
C12H8F6N4O3
Molecular Weight:
370.2073
IUPAC Name:
[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
InChI:
InChI=1S/C12H8F6N4O3/c1-21-3-5(7(19-21)11(13,14)15)9(23)25-10(24)6-4-22(2)20-8(6)12(16,17)18/h3-4H,1-2H3
InChI Key:
YLJMTLRJVDETGX-UHFFFAOYSA-N
SMILES:
O=C(c1cn(nc1C(F)(F)F)C)OC(=O)c1cn(nc1C(F)(F)F)C
Properties
Complexity:
494
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
370.05g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
370.211g/mol
Monoisotopic Mass:
370.05g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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