4-iodo-1-(oxan-4-yl)-1H-pyrazole
Product Specifications
- CAS
- 1175274-93-7
- Molecular Formula
- C8H11IN2O
- Appearance
- off-white solid
- Synonym(s)
- 4-iodo-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole; 4-iodo-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole; 1H-Pyrazole, 4-iodo-1-(tetrahydro-2H-pyran-4-yl)-
- Shipping
- ambient temperature
- Storage
- 2-8°C
- SMILES
- C1COCCC1N2C=C(C=N2)I
- InChI
- InChI=1S/C8H11IN2O/c9-7-5-10-11(6-7)8-1-3-12-4-2-8/h5-6,8H,1-4H2
Product Information
CAS 1175274-93-7 identifies 4-iodo-1-(oxan-4-yl)-1H-pyrazole, recorded with formula C8H11IN2O. The unique PubChem result is CID 64428744. PubChem expresses the atom connections as C1COCCC1N2C=C(C=N2)I and supplies InChIKey XHQATWGZZKUHMQ-UHFFFAOYSA-N. Formula, registry reference, and digital structure fields agree without a separate salt fragment.
Two rings are present in the graph. Pyrazole contributes a five-membered aromatic ring with two neighboring nitrogen atoms, and iodine is attached at its position 4. The second ring is oxane, a saturated six-membered ring containing one oxygen. Its carbon at position 4 bonds to pyrazole nitrogen 1. That N-linked relationship is explicit in both the locanted name and the SMILES; moving the oxanyl attachment to a pyrazole carbon would create another connectivity. Eight carbons, eleven hydrogens, two nitrogens, one oxygen, and one iodine match the stated composition.
A clearly scoped Rlavie inquiry can cite the full H1, CAS 1175274-93-7, and requested quantity, with an SDF or MOL file attached for graph confirmation. The submitted structure can then be checked against PubChem CID 64428744 and InChIKey XHQATWGZZKUHMQ-UHFFFAOYSA-N while Rlavie reviews the information specific to that request. Providing the oxan-4-yl and pyrazole locants avoids ambiguity from shorter phrases such as “iodo oxanyl pyrazole.” The machine-readable file also preserves the N1 linkage and iodine position that formula C8H11IN2O alone cannot distinguish.