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126067-60-5 | 1H-Pyrazole-3-carboxylic acid, 5-methyl-1-[3-(trifluoromethyl)phenyl]-
CAS No: 126067-60-5 Catalog No: AG000R1B MDL No:MFCD03839991
Product Description
Catalog Number:
AG000R1B
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 5-methyl-1-[3-(trifluoromethyl)phenyl]-
CAS Number:
126067-60-5
Molecular Formula:
C12H9F3N2O2
Molecular Weight:
270.2073
MDL Number:
MFCD03839991
IUPAC Name:
5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
InChI:
InChI=1S/C12H9F3N2O2/c1-7-5-10(11(18)19)16-17(7)9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,18,19)
InChI Key:
QMDOPJDETJJZEG-UHFFFAOYSA-N
SMILES:
OC(=O)c1nn(c(c1)C)c1cccc(c1)C(F)(F)F
Properties
Complexity:
348
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:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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