| CAS Number | 372107-21-6 |
| Catalog Number | AG00C88A(AGN-PC-0WB4ES) |
| Chemical Name | (E)-3-(3-(3-Bromophenyl)-1-phenyl-1H-pyrazol-4-yl)acrylic acid |
| IUPAC Name | 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid |
| InChI | InChI=1S/C18H13BrN2O2/c19-15-6-4-5-13(11-15)18-14(9-10-17(22)23)12-21(20-18)16-7-2-1-3-8-16/h1-12H,(H,22,23) |
| InChI Key | FBNQKHVGOCSWNA-UHFFFAOYSA-N |
| MDL Number | MFCD02633809 |
| Molecular Formula | C18H13BrN2O2 |
| Molecular Weight | 369.2120 |
| SMILES | N1=C(C2C=CC=C(Br)C=2)C(=CN1C1=CC=CC=C1)/C=C/C(O)=O |
| Synonyms | 372107-21-6,
3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid,
(2E)-3-[3-(3-BROMOPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]ACRYLIC ACID,
AC1LQS8B,
CTK4H7902,
DTXSID70362026,
CHEMBRDG-BB 5918099,
AKOS030253907,
MCULE-2429019671,
(E)-3-(3-(3-Bromophenyl)-1-phenyl-1H-pyrazol-4-yl)acrylic acid,
CID1355975,
3-[3-(3-bromophenyl)-1-phenyl-pyrazol-4-yl]prop-2-enoic Acid,
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| Complexity | 437 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 368.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 369.218g/mol |
| Monoisotopic Mass | 368.016g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 4.2 |
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Certificate of Analysis
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