for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC(=CC=C3)[N+](=O)[O-])CN4C5=C(C=C(C=C5)Br)C(=O)C4=O |
|---|---|
| IUPAC Name | 5-bromo-1-[[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione |
| InChIKey | DMEMGPNEXYNMTC-UHFFFAOYSA-N |
| INCHI | 1S/C25H19BrN4O5/c1-35-19-8-5-15(6-9-19)21-13-23(16-3-2-4-18(11-16)30(33)34)29(27-21)14-28-22-10-7-17(26)12-20(22)24(31)25(28)32/h2-12,23H,13-14H2,1H3 |
| Molecular Weight | 535.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indoles and derivatives |
| Alternative Parents | Nitrobenzenes Anisoles Aryl ketones Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Aryl bromides Vinylogous amides Pyrazolines Tertiary carboxylic acid amides Lactams Organic oxoazanium compounds Hydrazones Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organobromides Organic oxides Hydrocarbon derivatives Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Nitrobenzene - Indole or derivatives - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Pyrazoline - Vinylogous amide - Ketone - Lactam - C-nitro compound - Carboxamide group - Organic nitro compound - Azacycle - Carboxylic acid derivative - Ether - Hydrazone - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organic nitrogen compound - Organobromide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
| External Descriptors | Not available |
| Molecular Weight | 535.300 g/mol |
|---|---|
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 534.054 Da |
| Monoisotopic Mass | 534.054 Da |
| Topological Polar Surface Area | 108.000 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 870.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![5-Bromo-1-[[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione , CAS No.312734-17-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)