| CAS Number | 75821-70-4 |
| Catalog Number | AG003CYG(AGN-PC-00UQTT) |
| Chemical Name | 1-(4-Bromophenyl)-3-phenylpyrazole-4-propionic acid |
| IUPAC Name | 3-[1-(4-bromophenyl)-3-phenylpyrazol-4-yl]propanoic acid |
| InChI | InChI=1S/C18H15BrN2O2/c19-15-7-9-16(10-8-15)21-12-14(6-11-17(22)23)18(20-21)13-4-2-1-3-5-13/h1-5,7-10,12H,6,11H2,(H,22,23) |
| InChI Key | LAQITLKSECQDHZ-UHFFFAOYSA-N |
| MDL Number | MFCD07784414 |
| Molecular Formula | C18H15BrN2O2 |
| Molecular Weight | 371.2279 |
| SMILES | OC(=O)CCc1cn(nc1c1ccccc1)c1ccc(cc1)Br |
| Synonyms | 75821-70-4,
1-(4-Bromophenyl)-3-phenylpyrazole-4-propionic acid,
3-(1-(4-Bromophenyl)-3-phenyl-1H-pyrazol-4-yl)propanoic acid,
3-[1-(4-Bromophenyl)-3-phenyl-1H-pyrazol-4-yl]propanoic acid,
ACMC-20apb6,
DTXSID50676279,
4548AH,
KM1718,
MFCD07784414,
ZINC12957258,
TC-172473,
1-(4-Bromophenyl)-3-phenylpyrazol-4-ylpropionic acid,
1-(4-bromophenyl)-3-phenylpyrazole-4-Propanoic acid,
1-(4-Bromophenyl)-3-phenylpyrazole-4-propionic acid, 97%,
3-[1-(4-bromophenyl)-3-phenylpyrazol-4-yl]propanoic acid,
C18H15BrN2O2,
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| Complexity | 393 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 370.032g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 371.234g/mol |
| Monoisotopic Mass | 370.032g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
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