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1369490-06-1 | 1H-Pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]-
CAS No: 1369490-06-1 Catalog No: AG0012KT MDL No:MFCD30185166
Product Description
Catalog Number:
AG0012KT
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]-
CAS Number:
1369490-06-1
Molecular Formula:
C13H9F5N2O3
Molecular Weight:
336.2142
MDL Number:
MFCD30185166
IUPAC Name:
3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
InChI:
InChI=1S/C13H9F5N2O3/c1-20-11(8(12(21)22)9(19-20)10(14)15)23-7-4-2-3-6(5-7)13(16,17)18/h2-5,10H,1H3,(H,21,22)
InChI Key:
PSZGSAQBIBBCRP-UHFFFAOYSA-N
SMILES:
Cn1nc(c(c1Oc1cccc(c1)C(F)(F)F)C(=O)O)C(F)F
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.053g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
336.218g/mol
Monoisotopic Mass:
336.053g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
64.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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