sales@angenesci.com
Login | Register
logo
Structures Search
Home Other Building Blocks 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone

4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone

CAS No.:
1691-93-6
Catalog Number:
AG001YH6
Molecular Formula:
C12H9F3N2O2
Molecular Weight:
270.2073
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$69
- +
5g
95%
In Stock USA
United States
$157
- +
25g
95%
In Stock USA
United States
$688
- +
Product Description
Catalog Number:
AG001YH6
Chemical Name:
4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone
CAS Number:
1691-93-6
Molecular Formula:
C12H9F3N2O2
Molecular Weight:
270.2073
MDL Number:
MFCD00143378
IUPAC Name:
5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
InChI:
InChI=1S/C12H9F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)17(16-7)8-5-3-2-4-6-8/h2-6,16H,1H3
InChI Key:
XJJDGTPFEFAAMV-UHFFFAOYSA-N
SMILES:
O=C(C(F)(F)F)C1C(=NN(C1=O)c1ccccc1)C
Properties
Complexity:
437  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.062g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
270.211g/mol
Monoisotopic Mass:
270.062g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
49.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties