Research chemical
CAS Number: 681217-01-6
![1-[5-(4-Bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-ethylindol-3-yl)sulfanylethanone molecular structure, CAS 681217-01-6](/structure-images/681217-01-6.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
4276387
Exact Mass
577.10348
InChIKey
PUBPIVPCHWZMNT-UHFFFAOYSA-N
SMILES String
CCn1cc(SCC(=O)N2N=C(c3ccc(Br)cc3)CC2c2cccc(OC)c2OC)c2ccccc21
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
1-[5-(4-Bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-ethylindol-3-yl)sulfanylethanone is identified by CAS 681217-01-6, with molecular formula C29H28BrN3O3S, molecular weight 578.5, InChIKey PUBPIVPCHWZMNT-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
37
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
8
Ring count
5
Aromatic rings
4
Topological polar surface area
56.06 Ų
Computed LogP
6.91
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
1-[5-(4-Bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-ethylindol-3-yl)sulfanylethanone (CAS 681217-01-6) is maintained as a commercial cas reference with formula C29H28BrN3O3S, molecular weight 578. 50 g/mol, PubChem CID 4276387.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.