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Home > Fluorides > 1229625-08-4
1229625-08-4 | 3-Oxo-4-(3-trifluoromethyl-5,6-dihydro-4H-cyclopentapyrazol-1-yl)-butyric acid methyl ester
CAS No: 1229625-08-4 Catalog No: AG01F313 MDL No:
Product Description
Catalog Number:
AG01F313
Chemical Name:
3-Oxo-4-(3-trifluoromethyl-5,6-dihydro-4H-cyclopentapyrazol-1-yl)-butyric acid methyl ester
CAS Number:
1229625-08-4
Molecular Formula:
C12H13F3N2O3
Molecular Weight:
290.2384
IUPAC Name:
methyl 3-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]butanoate
InChI:
InChI=1S/C12H13F3N2O3/c1-20-10(19)5-7(18)6-17-9-4-2-3-8(9)11(16-17)12(13,14)15/h2-6H2,1H3
InChI Key:
WLCAAQZAWHFCCF-UHFFFAOYSA-N
SMILES:
COC(=O)CC(=O)Cn1nc(c2c1CCC2)C(F)(F)F
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
290.088g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
290.242g/mol
Monoisotopic Mass:
290.088g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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