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128694-63-3 | 1H-Pyrazole-5-carboxylic acid, 1-methyl-3-(trifluoromethyl)-
CAS No: 128694-63-3 Catalog No: AG000YBT MDL No:MFCD02090853
Product Description
Catalog Number:
AG000YBT
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 1-methyl-3-(trifluoromethyl)-
CAS Number:
128694-63-3
Molecular Formula:
C6H5F3N2O2
Molecular Weight:
194.1113
MDL Number:
MFCD02090853
IUPAC Name:
2-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid
InChI:
InChI=1S/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChI Key:
AQUQLOWJSBFHBD-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(nn1C)C(F)(F)F
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.03g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
194.113g/mol
Monoisotopic Mass:
194.03g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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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