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119083-00-0 | 1H-Pyrazole-4-carboxylic acid, 1-methyl-5-(trifluoromethyl)-
CAS No: 119083-00-0 Catalog No: AG000I5E MDL No:MFCD04110182
Product Description
Catalog Number:
AG000I5E
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-methyl-5-(trifluoromethyl)-
CAS Number:
119083-00-0
Molecular Formula:
C6H5F3N2O2
Molecular Weight:
194.1113
MDL Number:
MFCD04110182
IUPAC Name:
1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
InChI:
InChI=1S/C6H5F3N2O2/c1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2H,1H3,(H,12,13)
InChI Key:
VAKOSNKAXYJZRG-UHFFFAOYSA-N
SMILES:
OC(=O)c1cnn(c1C(F)(F)F)C
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:
0.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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