| CAS Number | 882697-00-9 |
| Catalog Number | AG01C02Q(AGN-PC-0OLL0D) |
| Chemical Name | 3-(2H-1,3-benzodioxol-5-yl)-5-(3-bromophenyl)-1H-pyrazole |
| IUPAC Name | 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole |
| InChI | InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19) |
| InChI Key | RCQIIBJSUWYYFU-UHFFFAOYSA-N |
| MDL Number | MFCD30146410 |
| Molecular Formula | C16H11BrN2O2 |
| Molecular Weight | 343.1747 |
| SMILES | BrC1=CC(C2=CC(C3=CC=C(OCO4)C4=C3)=NN2)=CC=C1 |
| Synonyms | 3-(1,3-benzodioxol-5-yl)-5-(3-bromophenyl)-1H-pyrazole,
anle138b,
Anle138b,
882697-00-9,
ANLE-138b,
SCHEMBL1660250,
3-(1,3-benzodioxol-5-yl)-5-(3-bromophenyl)-1h-pyrazole,
Anle138b, >=98% (HPLC),
ZINC68200503,
CS-6522,
HY-101855,
3-(1,3-Benzodioxole-5-yl)-5-(3-bromophenyl)-1H-pyrazole,
5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole,
|
| Complexity | 370 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 342g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 343.18g/mol |
| Monoisotopic Mass | 342g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 47.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number