Research chemical
CAS Number: 672921-12-9
![4-(3-nitrophenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione molecular structure, CAS 672921-12-9](/structure-images/672921-12-9.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2966894
Exact Mass
376.120526
InChIKey
VLJJZILGQRJLBP-UHFFFAOYSA-N
SMILES String
CCCC(C)n1[nH]c(=O)c2c1N=C(O)CSC2c1cccc([N+](=O)[O-])c1
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.
4-(3-nitrophenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is identified by CAS 672921-12-9, with molecular formula C17H20N4O4S, molecular weight 376.4, InChIKey VLJJZILGQRJLBP-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Heavy atom count
26
H-bond acceptors
8
H-bond donors
2
Rotatable bonds
5
Ring count
3
Aromatic rings
2
Topological polar surface area
113.52 Ų
Computed LogP
3.87
Fragment-like structure rule
No
Lead-like structure rule
No
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
4-(3-nitrophenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CAS 672921-12-9) is maintained as a commercial cas reference with formula C17H20N4O4S, molecular weight 376. 40 g/mol, PubChem CID 2966894.
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, drug-like rule profile.
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.