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1481-02-3 | 3H-Pyrazol-3-one, 2,4-dihydro-2-methyl-5-(trifluoromethyl)-
CAS No: 1481-02-3 Catalog No: AG001FFT MDL No:MFCD00051654
Product Description
Catalog Number:
AG001FFT
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-2-methyl-5-(trifluoromethyl)-
CAS Number:
1481-02-3
Molecular Formula:
C5H5F3N2O
Molecular Weight:
166.1012
MDL Number:
MFCD00051654
IUPAC Name:
2-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
InChI:
InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2H2,1H3
InChI Key:
SYHYFYSGUQRNRS-UHFFFAOYSA-N
SMILES:
CN1N=C(CC1=O)C(F)(F)F
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.035g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.103g/mol
Monoisotopic Mass:
166.035g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
32.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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