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1001519-03-4 | 3,5-Dimethyl-4-nitro-1-(3-trifluoromethyl-phenoxymethyl)-1H-pyrazole
CAS No: 1001519-03-4 Catalog No: AG01F55P MDL No:
Product Description
Catalog Number:
AG01F55P
Chemical Name:
3,5-Dimethyl-4-nitro-1-(3-trifluoromethyl-phenoxymethyl)-1H-pyrazole
CAS Number:
1001519-03-4
Molecular Formula:
C13H12F3N3O3
Molecular Weight:
315.2479
IUPAC Name:
3,5-dimethyl-4-nitro-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole
InChI:
InChI=1S/C13H12F3N3O3/c1-8-12(19(20)21)9(2)18(17-8)7-22-11-5-3-4-10(6-11)13(14,15)16/h3-6H,7H2,1-2H3
InChI Key:
JWZMZNSXIROASA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(C)nn(c1C)COc1cccc(c1)C(F)(F)F
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.083g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.252g/mol
Monoisotopic Mass:
315.083g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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