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231285-86-2 | 1H-Pyrazole-4-carboxylic acid, 1-methyl-5-(trifluoromethyl)-, ethyl ester
CAS No: 231285-86-2 Catalog No: AG002MA2 MDL No:MFCD00277430
Product Description
Catalog Number:
AG002MA2
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-methyl-5-(trifluoromethyl)-, ethyl ester
CAS Number:
231285-86-2
Molecular Formula:
C8H9F3N2O2
Molecular Weight:
222.1645
MDL Number:
MFCD00277430
IUPAC Name:
ethyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
InChI:
InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-12-13(2)6(5)8(9,10)11/h4H,3H2,1-2H3
InChI Key:
RQDQIVPSSDGXQU-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnn(c1C(F)(F)F)C
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.062g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.167g/mol
Monoisotopic Mass:
222.062g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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