Research chemical
CAS Number: 1005122-85-9
![1-benzyl-3-(thiophen-2-yl)tetrahydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione molecular structure, CAS 1005122-85-9](/structure-images/1005122-85-9.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2973830
Exact Mass
313.088498
InChIKey
UNJUMYAFCQFLMU-UHFFFAOYSA-N
IUPAC Name
1-benzyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILES String
O=C1NC(=O)C2C1C(c1cccs1)NN2Cc1ccccc1
Water Solubility
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
1-benzyl-3-(thiophen-2-yl)tetrahydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione is identified by CAS 1005122-85-9, with molecular formula C16H15N3O2S, molecular weight 313.4, InChIKey UNJUMYAFCQFLMU-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
37.3 mol/L
XLogP
1.4
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
22
H-bond acceptors
5
H-bond donors
2
Rotatable bonds
3
Ring count
4
Aromatic rings
2
Topological polar surface area
61.44 Ų
Computed LogP
1.45
Fragment-like structure rule
No
Lead-like structure rule
Yes
Drug-like structure rule
Yes
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-benzyl-3-(thiophen-2-yl)tetrahydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione (CAS 1005122-85-9) is an English MolGraph catalog reference, molecular formula C16H15N3O2S and molecular weight 313. 40 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, bioactivity screening workflows, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
ChEMBL reports experimental activity evidence for: Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Tyrosyl-DNA phosphodiesterase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.