AG003CYD

870704-03-3 | 1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid

AG003CYD

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CAS Number	870704-03-3
Catalog Number	AG003CYD(AGN-PC-0WBOGZ)
Chemical Name	1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid
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
MDL Number	MFCD08276798
Molecular Formula	C18H14BrClN2O2
Molecular Weight	405.6730
SMILES	O=C(O)CCC1=CN(C2=CC=C(Br)C=C2)N=C1C3=CC=C(Cl)C=C3
Synonyms	870704-03-3, 1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid, 3-(1-(4-Bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl)propanoic acid, 3-[1-(4-Bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]propanoic acid, ACMC-20apb7, SCHEMBL3448277, CTK5F7699, DTXSID70584741, CRCKLQOTWRGUSH-UHFFFAOYSA-N, 4544AH, KM2470, MFCD08276798, ZINC12957315, AKOS027439768, RT-006048, 1-(4-Bromophenyl)-3-(4-chlorophenyl)-pyrazol-4-ylpropionic acid, 1-(4-Bromophenyl)-3-(4-chlorophenyl)pyrazole-4-propionic acid, 97%, 3-[1-(4-bromo-phenyl)-3-(4-chloro-phenyl)-1H-pyrazol-4-yl]-propionic acid, C18H14BrClN2O2, 1- -3- PYR&,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335-H413
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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