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126100-06-9 | 1H-Pyrazole-5-carboxylic acid, 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(2-methylpropyl)-, ethyl ester
CAS No: 126100-06-9 Catalog No: AG000RMU MDL No:
Product Description
Catalog Number:
AG000RMU
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(2-methylpropyl)-, ethyl ester
CAS Number:
126100-06-9
Molecular Formula:
C17H17Cl2F3N2O2
Molecular Weight:
409.2303
IUPAC Name:
ethyl 2-[2,6-dichloro-4-(fluoromethyl)phenyl]-5-(2-methylpropyl)pyrazole-3-carboxylate
InChI:
InChI=1S/C17H19Cl2FN2O2/c1-4-24-17(23)15-8-12(5-10(2)3)21-22(15)16-13(18)6-11(9-20)7-14(16)19/h6-8,10H,4-5,9H2,1-3H3
InChI Key:
SNKMPZJHJKNZJR-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(nn1c1c(Cl)cc(cc1Cl)C(F)(F)F)CC(C)C
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
372.081g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
373.249g/mol
Monoisotopic Mass:
372.081g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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