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870704-03-3 | 1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid
CAS No: 870704-03-3 Catalog No: AG003CYD MDL No:MFCD08276798
Product Description
Catalog Number:
AG003CYD
Chemical Name:
1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid
CAS Number:
870704-03-3
Molecular Formula:
C18H14BrClN2O2
Molecular Weight:
405.6730
MDL Number:
MFCD08276798
IUPAC Name:
3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]propanoic acid
InChI:
InChI=1S/C18H14BrClN2O2/c19-14-4-8-16(9-5-14)22-11-13(3-10-17(23)24)18(21-22)12-1-6-15(20)7-2-12/h1-2,4-9,11H,3,10H2,(H,23,24)
InChI Key:
CRCKLQOTWRGUSH-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1cn(nc1c1ccc(cc1)Cl)c1ccc(cc1)Br
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.993g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
405.676g/mol
Monoisotopic Mass:
403.993g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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